CID 23588347

20884-61-1

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CC(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C10H12O4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey

BOJGIPHAFYLYRH-UHFFFAOYSA-N

Compound name

4-propan-2-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 228.04562 Da
Monoisotopic Mass: 1.5
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]+	229.05290	145.9
[M+Na]+	251.03484	153.6
[M-H]-	227.03834	148.7
[M+NH4]+	246.07944	163.7
[M+K]+	267.00878	151.3
[M+H-H2O]+	211.04288	140.7
[M+HCOO]-	273.04382	161.2
[M+CH3COO]-	287.05947	184.4
[M+Na-2H]-	249.02029	148.0
[M]+	228.04507	148.8
[M]-	228.04617	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe