CID 90076

23373-38-8

Structural Information

Molecular Formula

C₈H₁₀O₃S

SMILES

CC1=CC=CC=C1S(=O)(=O)OC

InChI

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

InChIKey

AXCVRQKOVCRCIX-UHFFFAOYSA-N

Compound name

methyl 2-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1229
Patents: 186.03506 Da
Monoisotopic Mass: 1.6
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	135.0
[M+Na]+	209.02428	144.6
[M-H]-	185.02778	139.5
[M+NH4]+	204.06888	155.6
[M+K]+	224.99822	142.7
[M+H-H2O]+	169.03232	129.9
[M+HCOO]-	231.03326	154.1
[M+CH3COO]-	245.04891	178.0
[M+Na-2H]-	207.00973	140.4
[M]+	186.03451	139.5
[M]-	186.03561	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe