CID 99746

Phenethynyl styryl ketone

Structural Information

Molecular Formula

C₁₇H₁₂O

SMILES

C1=CC=C(C=C1)C=CC(=O)C#CC2=CC=CC=C2

InChI

InChI=1S/C17H12O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-11,13H

InChIKey

MDUZBUIGEQDGQH-UHFFFAOYSA-N

Compound name

1,5-diphenylpent-1-en-4-yn-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.08882 Da
Monoisotopic Mass: 4.3
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]+	233.09610	160.1
[M+Na]+	255.07804	169.4
[M-H]-	231.08154	163.8
[M+NH4]+	250.12264	175.4
[M+K]+	271.05198	161.3
[M+H-H2O]+	215.08608	146.7
[M+HCOO]-	277.08702	177.2
[M+CH3COO]-	291.10267	196.0
[M+Na-2H]-	253.06349	163.6
[M]+	232.08827	153.2
[M]-	232.08937	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe