CID 161946

O-cumenesulfonic acid

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CC(C)C1=CC=CC=C1S(=O)(=O)O

InChI

InChI=1S/C9H12O3S/c1-7(2)8-5-3-4-6-9(8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)

InChIKey

JBVOQKNLGSOPNZ-UHFFFAOYSA-N

Compound name

2-propan-2-ylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 23021
Patents: 200.05072 Da
Monoisotopic Mass: 1.8
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]+	201.057996	139.7
[M+Na]+	223.039938	148.1
[M-H]-	199.043444	142.6
[M+NH4]+	218.084543	158.9
[M+K]+	239.013878	145.5
[M+H-H2O]+	183.047980	134.7
[M+HCOO]-	245.048921	155.9
[M+CH3COO]-	259.064571	179.3
[M+Na-2H]-	221.025386	143.1
[M]+	200.05017142	142.1
[M]-	200.05126858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe