CID 220052

Methyl 3-(benzylthio)propionate

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

COC(=O)CCSCC1=CC=CC=C1

InChI

InChI=1S/C11H14O2S/c1-13-11(12)7-8-14-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

InChIKey

KFRBVHFYLRIKNQ-UHFFFAOYSA-N

Compound name

methyl 3-benzylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 210.07146 Da
Monoisotopic Mass: 2.2
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	157.8
[M+NH4]+	228.10528	154.7
[M+K]+	249.03462	148.9
[M-H]-	209.06418	148.1
[M+Na-2H]-	231.04613	152.0
[M]+	210.07091	148.7
[M]-	210.07201	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe