CID 227980

Dibenzoylacetylene

Structural Information

Molecular Formula

C₁₆H₁₀O₂

SMILES

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

InChI

InChI=1S/C16H10O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H

InChIKey

BLCJVQFFSUNDMV-UHFFFAOYSA-N

Compound name

1,4-diphenylbut-2-yne-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 161
Patents: 234.06808 Da
Monoisotopic Mass: 3.8
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]+	235.07536	155.8
[M+Na]+	257.05730	169.4
[M+NH4]+	252.10190	160.4
[M+K]+	273.03124	158.8
[M-H]-	233.06080	151.4
[M+Na-2H]-	255.04275	161.5
[M]+	234.06753	155.7
[M]-	234.06863	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe