CID 217088

Brn 1007725

Structural Information

Molecular Formula
C8H13N2O2PS4
SMILES
COP(=S)(OC)SCC1=NN=C(S1)SCC=C
InChI
InChI=1S/C8H13N2O2PS4/c1-4-5-15-8-10-9-7(17-8)6-16-13(14,11-2)12-3/h4H,1,5-6H2,2-3H3
InChIKey
XTFVSIAEVGWVIC-UHFFFAOYSA-N
Compound name
dimethoxy-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.95975 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.96703 161.5
[M+Na]+ 350.94897 169.9
[M-H]- 326.95247 159.8
[M+NH4]+ 345.99357 175.3
[M+K]+ 366.92291 162.2
[M+H-H2O]+ 310.95701 152.7
[M+HCOO]- 372.95795 167.5
[M+CH3COO]- 386.97360 204.0
[M+Na-2H]- 348.93442 157.9
[M]+ 327.95920 163.6
[M]- 327.96030 163.6
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.