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: 1
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]+	211.078736	146.2
[M+Na]+	233.060678	151.8
[M-H]-	209.064184	148.3
[M+NH4]+	228.105283	164.5
[M+K]+	249.034618	149.3
[M+H-H2O]+	193.068720	140.4
[M+HCOO]-	255.069661	160.8
[M+CH3COO]-	269.085311	184.3
[M+Na-2H]-	231.046126	146.2
[M]+	210.07091142	147.4
[M]-	210.07200858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe