CID 14532839

4-[(4-methylbenzenesulfonyl)methyl]benzoic acid

Structural Information

Molecular Formula
C15H14O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H14O4S/c1-11-2-8-14(9-3-11)20(18,19)10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKey
TYRULJCOYHWOKV-UHFFFAOYSA-N
Compound name
4-[(4-methylphenyl)sulfonylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.06128 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06856 163.0
[M+Na]+ 313.05050 171.1
[M-H]- 289.05400 168.9
[M+NH4]+ 308.09510 178.2
[M+K]+ 329.02444 166.7
[M+H-H2O]+ 273.05854 156.3
[M+HCOO]- 335.05948 179.3
[M+CH3COO]- 349.07513 195.7
[M+Na-2H]- 311.03595 165.8
[M]+ 290.06073 166.1
[M]- 290.06183 166.1
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.