CID 44390

63080-75-1

Structural Information

Molecular Formula

C₉H₅N₃

SMILES

C1=CN=CC=C1C=C(C#N)C#N

InChI

InChI=1S/C9H5N3/c10-6-9(7-11)5-8-1-3-12-4-2-8/h1-5H

InChIKey

VEURXLCIKUWIPW-UHFFFAOYSA-N

Compound name

2-(pyridin-4-ylmethylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 155.04834 Da
Monoisotopic Mass: 0.9
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]+	156.05562	147.3
[M+Na]+	178.03756	156.6
[M-H]-	154.04106	149.2
[M+NH4]+	173.08216	159.7
[M+K]+	194.01150	153.0
[M+H-H2O]+	138.04560	131.3
[M+HCOO]-	200.04654	159.0
[M+CH3COO]-	214.06219	210.6
[M+Na-2H]-	176.02301	150.5
[M]+	155.04779	138.1
[M]-	155.04889	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe