CID 543064

Benzyl propiolate

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

C#CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C10H8O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h1,3-7H,8H2

InChIKey

KCSLTHXLCZSZLB-UHFFFAOYSA-N

Compound name

benzyl prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 184
Patents: 160.05243 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]+	161.05971	134.1
[M+Na]+	183.04165	146.5
[M+NH4]+	178.08625	138.9
[M+K]+	199.01559	137.2
[M-H]-	159.04515	127.8
[M+Na-2H]-	181.02710	138.1
[M]+	160.05188	133.2
[M]-	160.05298	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe