CID 55680

2-(4-chlorobenzenesulfonyl)acetic acid

Structural Information

Molecular Formula
C8H7ClO4S
SMILES
C1=CC(=CC=C1S(=O)(=O)CC(=O)O)Cl
InChI
InChI=1S/C8H7ClO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
IAONCYGNBVHNCT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

421
Patents

233.97536 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.98264 142.3
[M+Na]+ 256.96458 151.9
[M-H]- 232.96808 145.5
[M+NH4]+ 252.00918 160.8
[M+K]+ 272.93852 147.6
[M+H-H2O]+ 216.97262 138.4
[M+HCOO]- 278.97356 154.8
[M+CH3COO]- 292.98921 181.3
[M+Na-2H]- 254.95003 146.2
[M]+ 233.97481 147.0
[M]- 233.97591 147.0
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