Mass spectral study of the CWC-related S-alkyl methylphosphonochloridothioites/S,S′-dialkyl (alkyl′)methylphosphonodithioites under gas chromatography–mass spectrometry conditions

• A class of S-alkyl methylphosphonochloridothioites 3 (11 compounds), S,Sʹ-dialkyl methylphosphonodithioites 4 (12 compounds), and S-alkyl S′-alkyl′ methylphosphonodithioites 5 (9 compounds) were synthesized and were analyzed under gas chromatography–electron ionization mass spectrometry conditions.
• The results would be valuable during toxic chemical destruction monitoring in support of chemical weapons convention (CWC) and for the verification of state-parties activities, based on CWC context.
• Generalized fragmentation pathways under experimental condition for synthesized compounds are proposed based on analysis of fragment ions of deuterated analogs and density functional theory (DFT) calculations.

A class of S-alkyl methylphosphonochloridothioites 3 (11 compounds), S,S′-dialkyl methylphosphonodithioites 4 (12 compounds) and S-alkyl S′-alkyl′ methylphosphonodithioites 5 (9 compounds) were synthesized and were analyzed using gas chromatography–electron ionization mass spectrometer (GC–EIMS). Generalized fragmentation pathways under experimental condition for synthesized compounds are proposed based on analysis of fragment ions of deuterated analogs and density functional theory (DFT) calculations. Results of the study were undertaken with a view to enrich the Organization for the Prohibition of Chemical Weapons (OPCW) Central Analytical Database (OCAD), which may be used for detection and identification of Chemical Weapons Convention (CWC)-related chemicals during on-site inspection and/or off-site analysis, such as OPCW proficiency tests.

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