CID 44246136

Chembl574019

Structural Information

Molecular Formula

C₁₃H₁₇N₃O

SMILES

CCCC/C=C/C=N/NC(=O)C1=CC=NC=C1

InChI

InChI=1S/C13H17N3O/c1-2-3-4-5-6-9-15-16-13(17)12-7-10-14-11-8-12/h5-11H,2-4H2,1H3,(H,16,17)/b6-5+,15-9+

InChIKey

XJJPANZPYGMYDE-LODDJISYSA-N

Compound name

N-[(E)-[(E)-hept-2-enylidene]amino]pyridine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 231.13716 Da
Monoisotopic Mass: 2.4
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]+	232.14444	154.6
[M+Na]+	254.12638	159.8
[M-H]-	230.12988	157.4
[M+NH4]+	249.17098	171.1
[M+K]+	270.10032	156.7
[M+H-H2O]+	214.13442	146.2
[M+HCOO]-	276.13536	180.0
[M+CH3COO]-	290.15101	196.7
[M+Na-2H]-	252.11183	160.7
[M]+	231.13661	155.3
[M]-	231.13771	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe