CID 478683

Chembl288309

Structural Information

Molecular Formula

C₂₁H₁₄ClN₃O₂

SMILES

C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)Cl

InChI

InChI=1S/C21H14ClN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)

InChIKey

CETBUBRBJZBWOG-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 375.07745 Da
Monoisotopic Mass: 1.8
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]+	376.08473	188.1
[M+Na]+	398.06667	198.6
[M-H]-	374.07017	196.0
[M+NH4]+	393.11127	198.3
[M+K]+	414.04061	190.3
[M+H-H2O]+	358.07471	177.2
[M+HCOO]-	420.07565	203.5
[M+CH3COO]-	434.09130	198.1
[M+Na-2H]-	396.05212	192.1
[M]+	375.07690	190.0
[M]-	375.07800	190.0

Literature stripe

literature stripe

Patent stripe

patents stripe