CID 64120972

4-(1-phenylethanesulfonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.06128 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.068556 163.1
[M+Na]+ 313.050498 170.0
[M-H]- 289.054004 168.7
[M+NH4]+ 308.095103 177.9
[M+K]+ 329.024438 166.1
[M+H-H2O]+ 273.058540 156.3
[M+HCOO]- 335.059481 178.3
[M+CH3COO]- 349.075131 195.3
[M+Na-2H]- 311.035946 165.5
[M]+ 290.06073142 165.2
[M]- 290.06182858 165.2
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