CID 161642

29650-95-1

Structural Information

Molecular Formula
C3H6O4S
SMILES
CC(=O)CS(=O)(=O)O
InChI
InChI=1S/C3H6O4S/c1-3(4)2-8(5,6)7/h2H2,1H3,(H,5,6,7)
InChIKey
ZYKVCFGIFGTEPR-UHFFFAOYSA-N
Compound name
2-oxopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

101
References

536
Patents

137.99867 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.005946 122.4
[M+Na]+ 160.987888 131.0
[M-H]- 136.991394 122.1
[M+NH4]+ 156.032493 143.7
[M+K]+ 176.961828 130.2
[M+H-H2O]+ 120.995930 118.6
[M+HCOO]- 182.996871 139.1
[M+CH3COO]- 197.012521 165.8
[M+Na-2H]- 158.973336 126.6
[M]+ 137.99812142 125.2
[M]- 137.99921858 125.2
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