CID 478677

Chembl290311

Structural Information

Molecular Formula

C₁₉H₁₉N₃O₂

SMILES

CCCCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)N

InChI

InChI=1S/C19H19N3O2/c1-2-3-10-22-12-16(19(20)24)18(23)15-5-4-14(11-17(15)22)13-6-8-21-9-7-13/h4-9,11-12H,2-3,10H2,1H3,(H2,20,24)

InChIKey

BOUZECHVUWHKBK-UHFFFAOYSA-N

Compound name

1-butyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 321.14774 Da
Monoisotopic Mass: 0.8
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]+	322.155016	177.4
[M+Na]+	344.136958	186.0
[M-H]-	320.140464	182.1
[M+NH4]+	339.181563	189.4
[M+K]+	360.110898	179.9
[M+H-H2O]+	304.145000	167.3
[M+HCOO]-	366.145941	197.1
[M+CH3COO]-	380.161591	212.6
[M+Na-2H]-	342.122406	181.4
[M]+	321.14719142	178.5
[M]-	321.14828858	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe