CID 44246134

Chembl573600

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

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

InChI

InChI=1S/C11H13N3O/c1-2-3-4-7-13-14-11(15)10-5-8-12-9-6-10/h3-9H,2H2,1H3,(H,14,15)/b4-3+,13-7+

InChIKey

FRYUVTSTYUBOMC-LIDPDAEMSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 203.10587 Da
Monoisotopic Mass: 1.4
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]+	204.11315	145.6
[M+Na]+	226.09509	151.6
[M-H]-	202.09859	148.8
[M+NH4]+	221.13969	163.2
[M+K]+	242.06903	149.1
[M+H-H2O]+	186.10313	137.6
[M+HCOO]-	248.10407	171.6
[M+CH3COO]-	262.11972	190.6
[M+Na-2H]-	224.08054	152.7
[M]+	203.10532	145.5
[M]-	203.10642	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe