CID 11275159

3-ethynylbenzoic acid methyl ester

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: 113
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	133.4
[M+Na]+	183.04165	144.2
[M-H]-	159.04515	136.0
[M+NH4]+	178.08625	152.1
[M+K]+	199.01559	140.8
[M+H-H2O]+	143.04969	122.1
[M+HCOO]-	205.05063	151.7
[M+CH3COO]-	219.06628	185.7
[M+Na-2H]-	181.02710	138.3
[M]+	160.05188	129.4
[M]-	160.05298	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe