CID 276889

Butanoic acid, 4-[(4-methylphenyl)thio]-

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC1=CC=C(C=C1)SCCCC(=O)O

InChI

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

InChIKey

HGFAYEMEDMUNOS-UHFFFAOYSA-N

Compound name

4-(4-methylphenyl)sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
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	157.6
[M+NH4]+	228.10528	154.4
[M+K]+	249.03462	149.3
[M-H]-	209.06418	147.7
[M+Na-2H]-	231.04613	151.3
[M]+	210.07091	148.6
[M]-	210.07201	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe