CID 12450280

2-hydroxy-3-(sulfothio)-1-propanesulfonic acid

Structural Information

Molecular Formula
C3H8O7S3
SMILES
C(C(CS(=O)(=O)O)O)SS(=O)(=O)O
InChI
InChI=1S/C3H8O7S3/c4-3(2-12(5,6)7)1-11-13(8,9)10/h3-4H,1-2H2,(H,5,6,7)(H,8,9,10)
InChIKey
JCHZWLFDLZJSLH-UHFFFAOYSA-N
Compound name
2-hydroxy-3-sulfosulfanylpropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.94322 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.95050 150.5
[M+Na]+ 274.93244 155.5
[M-H]- 250.93594 144.8
[M+NH4]+ 269.97704 164.0
[M+K]+ 290.90638 149.7
[M+H-H2O]+ 234.94048 145.2
[M+HCOO]- 296.94142 151.3
[M+CH3COO]- 310.95707 178.4
[M+Na-2H]- 272.91789 152.5
[M]+ 251.94267 151.5
[M]- 251.94377 151.5
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.