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	145.8
[M+Na]+	233.06068	152.5
[M-H]-	209.06418	149.3
[M+NH4]+	228.10528	165.1
[M+K]+	249.03462	150.0
[M+H-H2O]+	193.06872	139.6
[M+HCOO]-	255.06966	164.1
[M+CH3COO]-	269.08531	184.5
[M+Na-2H]-	231.04613	148.5
[M]+	210.07091	150.1
[M]-	210.07201	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe