CID 11019581

3-ethylbenzenesulfonic acid

Structural Information

Molecular Formula

C₈H₁₀O₃S

SMILES

CCC1=CC(=CC=C1)S(=O)(=O)O

InChI

InChI=1S/C8H10O3S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

InChIKey

MXVYJZNEWIGHQA-UHFFFAOYSA-N

Compound name

3-ethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 139
Patents: 186.03506 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]+	187.04234	137.8
[M+Na]+	209.02428	149.4
[M+NH4]+	204.06888	145.6
[M+K]+	224.99822	142.6
[M-H]-	185.02778	138.3
[M+Na-2H]-	207.00973	143.3
[M]+	186.03451	140.0
[M]-	186.03561	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe