CID 88197

Athidathion

Structural Information

Molecular Formula

C₈H₁₅N₂O₄PS₃

SMILES

CCOP(=S)(OCC)SCN1C(=O)SC(=N1)OC

InChI

InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3

InChIKey

QAOFKYGUSMPWNY-UHFFFAOYSA-N

Compound name

3-(diethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4317
Patents: 329.99316 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.00044	167.5
[M+Na]+	352.98238	174.5
[M+NH4]+	348.02698	172.8
[M+K]+	368.95632	167.6
[M-H]-	328.98588	165.6
[M+Na-2H]-	350.96783	167.2
[M]+	329.99261	168.9
[M]-	329.99371	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe