CID 11275159

Methyl 3-ethynylbenzoate

Structural Information

Molecular Formula

C₁₀H₈O₂

SMILES

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

InChI

InChI=1S/C10H8O2/c1-3-8-5-4-6-9(7-8)10(11)12-2/h1,4-7H,2H3

InChIKey

DDXZMLZQQWVSRX-UHFFFAOYSA-N

Compound name

methyl 3-ethynylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 110
Patents: 160.05243 Da
Monoisotopic Mass: 2.7
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	132.6
[M+Na]+	183.04165	145.3
[M+NH4]+	178.08625	137.4
[M+K]+	199.01559	136.3
[M-H]-	159.04515	126.4
[M+Na-2H]-	181.02710	136.6
[M]+	160.05188	131.8
[M]-	160.05298	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe