CID 642802

4-[4-(pyridin-4-yl)buta-1,3-diyn-1-yl]pyridine

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: 74
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]+	205.076016	156.4
[M+Na]+	227.057958	166.4
[M-H]-	203.061464	156.3
[M+NH4]+	222.102563	165.9
[M+K]+	243.031898	158.7
[M+H-H2O]+	187.066000	139.2
[M+HCOO]-	249.066941	164.2
[M+CH3COO]-	263.082591	162.4
[M+Na-2H]-	225.043406	159.1
[M]+	204.06819142	146.0
[M]-	204.06928858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe