CID 109111

61681-02-5

Structural Information

Molecular Formula
C5H7NO4S3
SMILES
C1C(=O)N(C(=S)S1)CCS(=O)(=O)O
InChI
InChI=1S/C5H7NO4S3/c7-4-3-12-5(11)6(4)1-2-13(8,9)10/h1-3H2,(H,8,9,10)
InChIKey
DSUXCYDUDCRSDA-UHFFFAOYSA-N
Compound name
2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

240.95372 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.96100 150.7
[M+Na]+ 263.94294 159.4
[M-H]- 239.94644 150.7
[M+NH4]+ 258.98754 168.0
[M+K]+ 279.91688 153.7
[M+H-H2O]+ 223.95098 146.2
[M+HCOO]- 285.95192 154.6
[M+CH3COO]- 299.96757 182.4
[M+Na-2H]- 261.92839 149.3
[M]+ 240.95317 151.2
[M]- 240.95427 151.2
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