CID 79392

2-propanesulfonic acid

Structural Information

Molecular Formula
C3H8O3S
SMILES
CC(C)S(=O)(=O)O
InChI
InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)
InChIKey
HNDXKIMMSFCCFW-UHFFFAOYSA-N
Compound name
propane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7734
Patents

124.01942 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.026696 120.5
[M+Na]+ 147.008638 129.0
[M-H]- 123.012144 120.2
[M+NH4]+ 142.053243 142.6
[M+K]+ 162.982578 128.4
[M+H-H2O]+ 107.016680 116.8
[M+HCOO]- 169.017621 136.7
[M+CH3COO]- 183.033271 164.7
[M+Na-2H]- 144.994086 124.6
[M]+ 124.01887142 122.6
[M]- 124.01996858 122.6
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