CID 253143

82745-72-0

Structural Information

Molecular Formula

C₁₄H₁₂O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H12O5S/c1-10-6-8-11(9-7-10)20(17,18)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)

InChIKey

DPDKNUJZTCXXLI-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfonyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 151
Patents: 292.04056 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe