CID 2463167

104216-46-8

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC1=C(C=C(C=C1)SCCC(=O)O)C

InChI

InChI=1S/C11H14O2S/c1-8-3-4-10(7-9(8)2)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)

InChIKey

OVGUBQSJOHHQOX-UHFFFAOYSA-N

Compound name

3-(3,4-dimethylphenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 210.07146 Da
Monoisotopic Mass: 2.7
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	146.1
[M+Na]+	233.06068	158.0
[M+NH4]+	228.10528	154.4
[M+K]+	249.03462	149.9
[M-H]-	209.06418	147.8
[M+Na-2H]-	231.04613	151.1
[M]+	210.07091	148.7
[M]-	210.07201	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.