CID 78938

1-propanesulfonic acid

Structural Information

Molecular Formula
C3H8O3S
SMILES
CCCS(=O)(=O)O
InChI
InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKey
KCXFHTAICRTXLI-UHFFFAOYSA-N
Compound name
propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

309
References

109789
Patents

124.01942 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.026696 120.7
[M+Na]+ 147.008638 129.5
[M-H]- 123.012144 120.4
[M+NH4]+ 142.053243 142.9
[M+K]+ 162.982578 128.4
[M+H-H2O]+ 107.016680 117.0
[M+HCOO]- 169.017621 138.1
[M+CH3COO]- 183.033271 163.8
[M+Na-2H]- 144.994086 125.9
[M]+ 124.01887142 123.5
[M]- 124.01996858 123.5
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