CID 22953691

2-(isopropylsulfonyl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1C(=O)O

InChI

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

InChIKey

OCZDZBRGVFNGGU-UHFFFAOYSA-N

Compound name

2-propan-2-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
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	148.3
[M+Na]+	251.03484	158.4
[M+NH4]+	246.07944	154.7
[M+K]+	267.00878	153.2
[M-H]-	227.03834	147.5
[M+Na-2H]-	249.02029	152.2
[M]+	228.04507	149.8
[M]-	228.04617	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe