CID 409694

Propanoic acid, 3-sulfo-

Structural Information

Molecular Formula
C3H6O5S
SMILES
C(CS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)
InChIKey
OURSFPZPOXNNKX-UHFFFAOYSA-N
Compound name
3-sulfopropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

918
Patents

153.99359 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00087 126.1
[M+Na]+ 176.98281 134.0
[M-H]- 152.98631 124.1
[M+NH4]+ 172.02741 145.9
[M+K]+ 192.95675 132.7
[M+H-H2O]+ 136.99085 122.1
[M+HCOO]- 198.99179 141.4
[M+CH3COO]- 213.00744 165.4
[M+Na-2H]- 174.96826 130.0
[M]+ 153.99304 128.4
[M]- 153.99414 128.4
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