CID 91516

Ethyl phenylpropiolate

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

CCOC(=O)C#CC1=CC=CC=C1

InChI

InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3

InChIKey

ACJOYTKWHPEIHW-UHFFFAOYSA-N

Compound name

ethyl 3-phenylprop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 44
References: 548
Patents: 174.06808 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]+	175.07536	139.1
[M+Na]+	197.05730	148.8
[M-H]-	173.06080	141.2
[M+NH4]+	192.10190	157.1
[M+K]+	213.03124	145.1
[M+H-H2O]+	157.06534	127.3
[M+HCOO]-	219.06628	157.1
[M+CH3COO]-	233.08193	186.2
[M+Na-2H]-	195.04275	144.0
[M]+	174.06753	134.9
[M]-	174.06863	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe