CID 270959

2-(benzylthio)propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

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

InChI

InChI=1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

InChIKey

QKHQITUHYKZKJI-UHFFFAOYSA-N

Compound name

2-benzylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 196.0558 Da
Monoisotopic Mass: 2.4
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]+	197.06308	141.7
[M+Na]+	219.04502	152.7
[M+NH4]+	214.08962	150.1
[M+K]+	235.01896	145.3
[M-H]-	195.04852	143.1
[M+Na-2H]-	217.03047	147.1
[M]+	196.05525	144.0
[M]-	196.05635	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe