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

4501
Patents

329.99316 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.00044 161.8
[M+Na]+ 352.98238 170.3
[M-H]- 328.98588 161.3
[M+NH4]+ 348.02698 176.2
[M+K]+ 368.95632 165.9
[M+H-H2O]+ 312.99042 153.0
[M+HCOO]- 374.99136 173.9
[M+CH3COO]- 389.00701 203.2
[M+Na-2H]- 350.96783 158.7
[M]+ 329.99261 169.5
[M]- 329.99371 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe