Based on the aforementioned results, the molecular structure model of Zhaotong lignite is constructed by the method of computer-aided molecular design. Subsequently, the molecular formula of Zhaotong lignite is calculated as C;H;O;N;. Finally, in order to verify the reasonability of the ...
Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct elemental compositions. In order to automatically constrain the thousands of possible ca
The mass spectrum of compound 6g showed a molecular ion peak at m/z 347.55, which is in conformity with the molecular formula, C20H17N3O3. Further the phthalazine/pyridazine derivatives (7a–h and 9a–h) synthesized from 4-(4-pyrrol-1-yl/2,5-dimethyl-4-pyrrol-1-yl) benzoic acid ...
The molecular formula of DLT was C193H178N2O47, that of YQ was C201H179N3O30S, and that of TX was C198H118N2O10. With an increase in the degree of metamorphism, the substitution of the benzene ring gradually shifted towards lower levels of substitution. The content of long chain in ...
A dione ligand, 1,1′-(piperazine-1,4-diyl)bis(2-phenylethan-1-one) derived from the reaction of phenylacetylchloride with piperazine and the lanthanides, Ce(III), Nd(III), and Pr(III) complexes of general formula [LnL(NO3)2]NO3 were synthesized. The compounds were characterized by conve...
molecular formula. We here extend this approach by establishing and implementing chemical and heuristic rules that are used as constraints for finding the correct chemical formula, and we validate this approach on a large database consisting of 432,968 molecular formulas which covered a chemical ...
cinerea populations collected from different crop fields have exhibited resistance to various fungicides with different modes of action, including benzimidazole carbamates, dicarboximides, anilinopyrimidines, quinone outside inhibitors (QoIs), succinate dehydrogenase inhibitors (SDHIs) and phenylpyrroles (...
A solution of 2′−6′-dimethoxybenzaldehyde (1 g, 6.02 mmol) and pyrrole (0.419 mL, 602 mmol) in chloroform (600 mL) was degassed by argon for 20 min, then BF3·OEt2 (0.228 mL, 0.87 mmol) was added via a syringe. The solution was stirred at room ...
A series of Hofmann type clathrates with a general formula: M(NH3)2M′(CN)4·2G, where M ∈ {Ni, Mn, Cd}, M′ ∈ {Ni, Pd}, while G is benzene or thiophene, were prepared and their Raman and far-infrared spectra were recorded in the region 650–50 cm−1. The main bands of...
Table 1 Some molecular information about modeled azo-derivatives Compound 1 Empirical formula Molecular mass, (a.m.u.) C16H11N3O2 277.28 Number of electrons (valence electrons + lone pairs) 102 Number of double occupied molecular orbitals (OMO) 51 Number of unoccupied (virtual) molecular orbitals...