CID 79322

5361-54-6

Structural Information

Molecular Formula
C13H10O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H10O4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15)
InChIKey
PKXDNBNSQBZKFO-UHFFFAOYSA-N
Compound name
4-(benzenesulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

266
Patents

262.02997 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03725 154.8
[M+Na]+ 285.01919 163.0
[M-H]- 261.02269 160.7
[M+NH4]+ 280.06379 170.8
[M+K]+ 300.99313 158.9
[M+H-H2O]+ 245.02723 148.3
[M+HCOO]- 307.02817 171.7
[M+CH3COO]- 321.04382 188.5
[M+Na-2H]- 283.00464 159.1
[M]+ 262.02942 156.8
[M]- 262.03052 156.8
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