CID 215655

36038-77-4

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC(C)(C(=O)O)SCC1=CC=CC=C1

InChI

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

InChIKey

JUJFTDYFKXDNHY-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 210.07146 Da
Monoisotopic Mass: 2.6
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	146.3
[M+Na]+	233.06068	152.9
[M-H]-	209.06418	148.6
[M+NH4]+	228.10528	164.9
[M+K]+	249.03462	149.9
[M+H-H2O]+	193.06872	140.9
[M+HCOO]-	255.06966	161.6
[M+CH3COO]-	269.08531	182.8
[M+Na-2H]-	231.04613	149.3
[M]+	210.07091	148.3
[M]-	210.07201	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe