CID 14574325

M-cumenesulfonic acid

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

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

InChI

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

InChIKey

LKZCORJDGGIJBV-UHFFFAOYSA-N

Compound name

3-propan-2-ylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 200.05072 Da
Monoisotopic Mass: 1.9
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]+	201.05800	139.7
[M+Na]+	223.03994	148.1
[M-H]-	199.04344	142.6
[M+NH4]+	218.08454	158.9
[M+K]+	239.01388	145.5
[M+H-H2O]+	183.04798	134.7
[M+HCOO]-	245.04892	155.9
[M+CH3COO]-	259.06457	179.3
[M+Na-2H]-	221.02539	143.1
[M]+	200.05017	142.1
[M]-	200.05127	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe