CID 14169731

84907-55-1

Structural Information

Molecular Formula

C₁₆H₁₀O₂

SMILES

C1=CC(=CC=C1C=O)C#CC2=CC=C(C=C2)C=O

InChI

InChI=1S/C16H10O2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h3-12H

InChIKey

IZJKYSQCRNPJHX-UHFFFAOYSA-N

Compound name

4-[2-(4-formylphenyl)ethynyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 234.06808 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]+	235.07536	156.2
[M+Na]+	257.05730	167.7
[M-H]-	233.06080	160.9
[M+NH4]+	252.10190	172.0
[M+K]+	273.03124	160.3
[M+H-H2O]+	217.06534	143.2
[M+HCOO]-	279.06628	174.8
[M+CH3COO]-	293.08193	197.0
[M+Na-2H]-	255.04275	160.3
[M]+	234.06753	151.7
[M]-	234.06863	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe