CID 23047945

2-(3-chlorobenzenesulfonyl)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

233.97536 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.982636 142.3
[M+Na]+ 256.964578 151.9
[M-H]- 232.968084 145.5
[M+NH4]+ 252.009183 160.8
[M+K]+ 272.938518 147.6
[M+H-H2O]+ 216.972620 138.4
[M+HCOO]- 278.973561 154.8
[M+CH3COO]- 292.989211 181.3
[M+Na-2H]- 254.950026 146.2
[M]+ 233.97481142 147.0
[M]- 233.97590858 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

No literature data available for this compound.

Patent stripe

patents stripe