CID 478675

Chembl43077

Structural Information

Molecular Formula

C₁₆H₁₃N₃O₂

SMILES

CN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)N

InChI

InChI=1S/C16H13N3O2/c1-19-9-13(16(17)21)15(20)12-3-2-11(8-14(12)19)10-4-6-18-7-5-10/h2-9H,1H3,(H2,17,21)

InChIKey

NGZQDBASLAKSEK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 279.10077 Da
Monoisotopic Mass: -0.4
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]+	280.10805	163.7
[M+Na]+	302.08999	173.8
[M-H]-	278.09349	169.1
[M+NH4]+	297.13459	177.5
[M+K]+	318.06393	168.4
[M+H-H2O]+	262.09803	154.3
[M+HCOO]-	324.09897	184.6
[M+CH3COO]-	338.11462	175.4
[M+Na-2H]-	300.07544	169.4
[M]+	279.10022	164.0
[M]-	279.10132	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe