CID 423699

2-sulfopropanoic acid

Structural Information

Molecular Formula
C3H6O5S
SMILES
CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C3H6O5S/c1-2(3(4)5)9(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)
InChIKey
WBGKAOURNYRYBT-UHFFFAOYSA-N
Compound name
2-sulfopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

640
Patents

153.99359 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00087 125.7
[M+Na]+ 176.98281 133.3
[M-H]- 152.98631 123.8
[M+NH4]+ 172.02741 145.4
[M+K]+ 192.95675 132.6
[M+H-H2O]+ 136.99085 121.8
[M+HCOO]- 198.99179 140.0
[M+CH3COO]- 213.00744 166.3
[M+Na-2H]- 174.96826 128.5
[M]+ 153.99304 127.4
[M]- 153.99414 127.4
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