CID 10607640

Ethyl 4-phenylbut-2-ynoate

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

CCOC(=O)C#CCC1=CC=CC=C1

InChI

InChI=1S/C12H12O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,9H2,1H3

InChIKey

FTCCQRCYCSPLDX-UHFFFAOYSA-N

Compound name

ethyl 4-phenylbut-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 188.08372 Da
Monoisotopic Mass: 3.0
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]+	189.09100	142.5
[M+Na]+	211.07294	154.6
[M+NH4]+	206.11754	147.0
[M+K]+	227.04688	144.8
[M-H]-	187.07644	136.2
[M+Na-2H]-	209.05839	146.1
[M]+	188.08317	141.5
[M]-	188.08427	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe