CID 2757915

3-(4-(chlorosulfonyl)phenyl)propanoic acid

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
C1=CC(=CC=C1CCC(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
INJMPXHPNFJMLG-UHFFFAOYSA-N
Compound name
3-(4-chlorosulfonylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

247.99101 Da
Monoisotopic Mass

1.5
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

patents stripe