CID 217083

Brn 1000226

Structural Information

Molecular Formula
C7H13N2O3PS3
SMILES
CCSC1=NN=C(S1)CSP(=O)(OC)OC
InChI
InChI=1S/C7H13N2O3PS3/c1-4-14-7-9-8-6(16-7)5-15-13(10,11-2)12-3/h4-5H2,1-3H3
InChIKey
YSXBGJGHFNRKPK-UHFFFAOYSA-N
Compound name
2-(dimethoxyphosphorylsulfanylmethyl)-5-ethylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.9826 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.98988 158.8
[M+Na]+ 322.97182 166.2
[M+NH4]+ 318.01642 165.2
[M+K]+ 338.94576 159.0
[M-H]- 298.97532 157.6
[M+Na-2H]- 320.95727 159.5
[M]+ 299.98205 160.6
[M]- 299.98315 160.6
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

No patent data available for this compound.