CID 6321

2,3-dimercapto-1-propanesulfonic acid

Structural Information

Molecular Formula
C3H8O3S3
SMILES
C(C(CS(=O)(=O)O)S)S
InChI
InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
InChIKey
JLVSRWOIZZXQAD-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

645
References

7555
Patents

187.96356 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.970836 135.9
[M+Na]+ 210.952778 142.9
[M-H]- 186.956284 133.9
[M+NH4]+ 205.997383 154.3
[M+K]+ 226.926718 138.1
[M+H-H2O]+ 170.960820 130.8
[M+HCOO]- 232.961761 139.7
[M+CH3COO]- 246.977411 176.1
[M+Na-2H]- 208.938226 136.0
[M]+ 187.96301142 137.3
[M]- 187.96410858 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe