CID 10512649

14062-27-2

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CCOC(=O)CC1=CC=C(C=C1)SC

InChI

InChI=1S/C11H14O2S/c1-3-13-11(12)8-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3

InChIKey

ZLQPAONBGBXGFN-UHFFFAOYSA-N

Compound name

ethyl 2-(4-methylsulfanylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 210.07146 Da
Monoisotopic Mass: 2.8
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]+	211.07874	146.0
[M+Na]+	233.06068	158.1
[M+NH4]+	228.10528	154.7
[M+K]+	249.03462	149.5
[M-H]-	209.06418	148.1
[M+Na-2H]-	231.04613	151.8
[M]+	210.07091	148.8
[M]-	210.07201	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe