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

3
Annotation Hits: 0
References: 18958
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]+	201.05800	141.9
[M+Na]+	223.03994	153.0
[M+NH4]+	218.08454	149.4
[M+K]+	239.01388	146.8
[M-H]-	199.04344	142.1
[M+Na-2H]-	221.02539	146.9
[M]+	200.05017	143.9
[M]-	200.05127	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe