CID 15540683

Ethyl 4-ethynylbenzoate

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

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

InChI

InChI=1S/C11H10O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h1,5-8H,4H2,2H3

InChIKey

CKAGLAFXBLZHAS-UHFFFAOYSA-N

Compound name

ethyl 4-ethynylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 174.06808 Da
Monoisotopic Mass: 2.9
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]+	175.07536	136.6
[M+Na]+	197.05730	149.2
[M+NH4]+	192.10190	141.3
[M+K]+	213.03124	139.9
[M-H]-	173.06080	130.4
[M+Na-2H]-	195.04275	140.4
[M]+	174.06753	135.8
[M]-	174.06863	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe