CID 478697

Chembl40300

Structural Information

Molecular Formula

C₁₈H₁₇N₃O₂

SMILES

CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)NC

InChI

InChI=1S/C18H17N3O2/c1-3-21-11-15(18(23)19-2)17(22)14-5-4-13(10-16(14)21)12-6-8-20-9-7-12/h4-11H,3H2,1-2H3,(H,19,23)

InChIKey

MRDMMDBPKKZRCW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 307.13208 Da
Monoisotopic Mass: 0.3
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	172.4
[M+Na]+	330.12130	181.6
[M-H]-	306.12480	177.8
[M+NH4]+	325.16590	185.4
[M+K]+	346.09524	176.1
[M+H-H2O]+	290.12934	162.5
[M+HCOO]-	352.13028	193.2
[M+CH3COO]-	366.14593	209.5
[M+Na-2H]-	328.10675	177.9
[M]+	307.13153	174.1
[M]-	307.13263	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe