CID 478676

Chembl41896

Structural Information

Molecular Formula

C₁₈H₁₇N₃O₂

SMILES

CCCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)N

InChI

InChI=1S/C18H17N3O2/c1-2-9-21-11-15(18(19)23)17(22)14-4-3-13(10-16(14)21)12-5-7-20-8-6-12/h3-8,10-11H,2,9H2,1H3,(H2,19,23)

InChIKey

OTRKSFMHOULFTQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 307.13208 Da
Monoisotopic Mass: 0.5
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]+	308.13936	172.9
[M+Na]+	330.12130	182.0
[M-H]-	306.12480	177.8
[M+NH4]+	325.16590	185.5
[M+K]+	346.09524	176.1
[M+H-H2O]+	290.12934	163.0
[M+HCOO]-	352.13028	193.0
[M+CH3COO]-	366.14593	209.6
[M+Na-2H]-	328.10675	177.4
[M]+	307.13153	173.7
[M]-	307.13263	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe