CID 294870

2,4,5-trimethylbenzenesulfonic acid

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CC1=CC(=C(C=C1C)S(=O)(=O)O)C

InChI

InChI=1S/C9H12O3S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

InChIKey

RFDZNGIWELUYOT-UHFFFAOYSA-N

Compound name

2,4,5-trimethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
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	142.3
[M+Na]+	223.03994	154.5
[M+NH4]+	218.08454	150.0
[M+K]+	239.01388	147.8
[M-H]-	199.04344	142.9
[M+Na-2H]-	221.02539	147.1
[M]+	200.05017	144.7
[M]-	200.05127	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe