Prediction of electron-ionization mass spectra of O-Alkyl-N,N-dialkylphosphoramido cyanidates

A method is proposed for the prediction of electron-ionization mass spectra of highly toxic O -alkyl- N,N -dialkylphosphoramido cyanidates. The approach is based on the fact that the compounds can be divided into three groups by the type of fragmentation. The main group ( O -alkyl, O -methyl, O -ethyl) containing almost all compounds of this class (61440 of 61460), in its turn, can be divided into ten subgroups characterized by different combinations of two N -alkyl radicals. Each subgroup possesses its specific generalized spectral image, i.e., a set of peaks characterized by mass numbers and relative intensities. A spectrum of an individual O -alkyl- N,N -dialkylphosphoramido cyanidate is considered as a sum of the generalized spectral image of a corresponding subgroup and a spectrum of an alkene with a carbon chain identical to the O -alkyl group of the molecule.