CID 15555177

3-methyl-2-(phenylsulfanyl)butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC(C)C(C(=O)O)SC1=CC=CC=C1

InChI

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

InChIKey

QAKDHYMWCUNISK-UHFFFAOYSA-N

Compound name

3-methyl-2-phenylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.07146 Da
Monoisotopic Mass: 3.4
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	156.4
[M+NH4]+	228.10528	154.1
[M+K]+	249.03462	149.6
[M-H]-	209.06418	147.1
[M+Na-2H]-	231.04613	150.8
[M]+	210.07091	148.1
[M]-	210.07201	148.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.