CID 224167

4,4'-dicarboxydiphenyl sulfone

Structural Information

Molecular Formula
C14H10O6S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H10O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey
SQJQLYOMPSJVQS-UHFFFAOYSA-N
Compound name
4-(4-carboxyphenyl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

5916
Patents

306.0198 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.02708 163.6
[M+Na]+ 329.00902 170.9
[M-H]- 305.01252 168.1
[M+NH4]+ 324.05362 176.8
[M+K]+ 344.98296 167.2
[M+H-H2O]+ 289.01706 157.0
[M+HCOO]- 351.01800 178.1
[M+CH3COO]- 365.03365 194.9
[M+Na-2H]- 326.99447 165.9
[M]+ 306.01925 166.0
[M]- 306.02035 166.0
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