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]+ 248.99829 146.9
[M+Na]+ 270.98023 156.0
[M-H]- 246.98373 149.9
[M+NH4]+ 266.02483 164.8
[M+K]+ 286.95417 151.5
[M+H-H2O]+ 230.98827 142.7
[M+HCOO]- 292.98921 159.1
[M+CH3COO]- 307.00486 184.3
[M+Na-2H]- 268.96568 150.2
[M]+ 247.99046 151.9
[M]- 247.99156 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.