CID 238610

6317-62-0

Structural Information

Molecular Formula
C14H12O5S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12O5S/c1-19-11-4-8-13(9-5-11)20(17,18)12-6-2-10(3-7-12)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
VVTQUYHSQKTELO-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.04056 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04784 161.9
[M+Na]+ 315.02978 170.2
[M-H]- 291.03328 167.9
[M+NH4]+ 310.07438 176.8
[M+K]+ 331.00372 166.6
[M+H-H2O]+ 275.03782 155.0
[M+HCOO]- 337.03876 178.6
[M+CH3COO]- 351.05441 194.9
[M+Na-2H]- 313.01523 165.3
[M]+ 292.04001 166.0
[M]- 292.04111 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.