CID 87257

Stauffer r-7239

Structural Information

Molecular Formula
C8H14NO4PS3
SMILES
CCOP(=S)(OCC)SCN1C(=O)CSC1=O
InChI
InChI=1S/C8H14NO4PS3/c1-3-12-14(15,13-4-2)17-6-9-7(10)5-16-8(9)11/h3-6H2,1-2H3
InChIKey
BWUXAWHVLMDVJA-UHFFFAOYSA-N
Compound name
3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.98227 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.98955 160.5
[M+Na]+ 337.97149 167.3
[M-H]- 313.97499 160.5
[M+NH4]+ 333.01609 176.4
[M+K]+ 353.94543 162.9
[M+H-H2O]+ 297.97953 152.5
[M+HCOO]- 359.98047 171.2
[M+CH3COO]- 373.99612 200.5
[M+Na-2H]- 335.95694 156.4
[M]+ 314.98172 164.9
[M]- 314.98282 164.9
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.