CID 2386079

3-(2-chlorobenzenesulfonyl)propanoic acid

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
C1=CC=C(C(=C1)S(=O)(=O)CCC(=O)O)Cl
InChI
InChI=1S/C9H9ClO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
SJLMZZSWQNSIIT-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

247.99101 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.998286 146.9
[M+Na]+ 270.980228 156.0
[M-H]- 246.983734 149.9
[M+NH4]+ 266.024833 164.8
[M+K]+ 286.954168 151.5
[M+H-H2O]+ 230.988270 142.7
[M+HCOO]- 292.989211 159.1
[M+CH3COO]- 307.004861 184.3
[M+Na-2H]- 268.965676 150.2
[M]+ 247.99046142 151.9
[M]- 247.99155858 151.9
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

No patent data available for this compound.