Table 2.

Metabolites of compound 7 detected by EC/MS

Modification	Sum formula	Detected m/z	Theoretical m/z	Rel. deviation [ppm]	Metabolic reaction
[M + H]+	C8H11N4S	195.06987	195.06989	0.12	–
[M–NH2]+	C8H8N3S	178.04340	178.04334	0.31
[M + O + H]+	C8H11N4SO	211.06494	211.06481	0.62	Hydroxylation
[M + O–2H + H]+	C8H9N4SO	209.04904	209.04916	0.57	Hydroxylation/ Dehydrogenation
[M–S + H]+	C8H11N4	163.09796	163.09782	0.84	Desulfuration
[M–S–2H + H]+	C8H9N4	161.08232	161.08217	0.91	Desulfuration/ Dehydrogenation
[M–CH2–2H + H]+	C7H7N4S	179.03848	179.03859	0.63	Demethylation/ Dehydrogenation*
[2M–2H + H]+	C16H19N8S2	387.11694	387.11686	0.21	Disulfide formation

*Observed after electrochemical oxidation only via LC-HRMS, but not via EC-HRMS