CID 100987

Ethyl o-toluenesulphonate

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CCOS(=O)(=O)C1=CC=CC=C1C

InChI

InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

InChIKey

LQCJGDKXBVRTKR-UHFFFAOYSA-N

Compound name

ethyl 2-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 530
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]+	201.057996	139.6
[M+Na]+	223.039938	148.8
[M-H]-	199.043444	143.9
[M+NH4]+	218.084543	159.6
[M+K]+	239.013878	146.6
[M+H-H2O]+	183.047980	134.2
[M+HCOO]-	245.048921	158.4
[M+CH3COO]-	259.064571	181.0
[M+Na-2H]-	221.025386	144.5
[M]+	200.05017142	144.5
[M]-	200.05126858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe