CID 642802

91508-53-1

Structural Information

Molecular Formula

C₁₄H₈N₂

SMILES

C1=CN=CC=C1C#CC#CC2=CC=NC=C2

InChI

InChI=1S/C14H8N2/c1(3-13-5-9-15-10-6-13)2-4-14-7-11-16-12-8-14/h5-12H

InChIKey

BKRBETINLDNENR-UHFFFAOYSA-N

Compound name

4-(4-pyridin-4-ylbuta-1,3-diynyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 147
Patents: 204.06874 Da
Monoisotopic Mass: 2.2
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]+	205.07602	173.6
[M+Na]+	227.05796	184.8
[M+NH4]+	222.10256	174.5
[M+K]+	243.03190	172.4
[M-H]-	203.06146	164.0
[M+Na-2H]-	225.04341	174.9
[M]+	204.06819	171.4
[M]-	204.06929	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe