CID 221428

3-(benzylthio)propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

C1=CC=C(C=C1)CSCCC(=O)O

InChI

InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)

InChIKey

NDBNSZKHDMXOJE-UHFFFAOYSA-N

Compound name

3-benzylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 102
Patents: 196.0558 Da
Monoisotopic Mass: 1.9
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	153.1
[M+NH4]+	214.08962	150.2
[M+K]+	235.01896	144.8
[M-H]-	195.04852	143.3
[M+Na-2H]-	217.03047	147.4
[M]+	196.05525	144.2
[M]-	196.05635	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe