CID 17580

Lythidathion

Structural Information

Molecular Formula
C7H13N2O4PS3
SMILES
CCOC1=NN(C(=O)S1)CSP(=S)(OC)OC
InChI
InChI=1S/C7H13N2O4PS3/c1-4-13-6-8-9(7(10)17-6)5-16-14(15,11-2)12-3/h4-5H2,1-3H3
InChIKey
FPMIAGPUNXEUCZ-UHFFFAOYSA-N
Compound name
3-(dimethoxyphosphinothioylsulfanylmethyl)-5-ethoxy-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6241
Patents

315.9775 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.98478 157.8
[M+Na]+ 338.96672 166.8
[M-H]- 314.97022 157.5
[M+NH4]+ 334.01132 172.7
[M+K]+ 354.94066 162.5
[M+H-H2O]+ 298.97476 149.2
[M+HCOO]- 360.97570 170.2
[M+CH3COO]- 374.99135 200.4
[M+Na-2H]- 336.95217 155.1
[M]+ 315.97695 165.2
[M]- 315.97805 165.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe