CID 443370

Chembl41434

Structural Information

Molecular Formula

C₂₁H₁₄FN₃O₂

SMILES

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

InChI

InChI=1S/C21H14FN3O2/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

ACBLGRAOCIXXAL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 147
Patents: 359.107 Da
Monoisotopic Mass: 1.2
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]+	360.11428	185.5
[M+Na]+	382.09622	195.3
[M-H]-	358.09972	192.4
[M+NH4]+	377.14082	195.3
[M+K]+	398.07016	187.8
[M+H-H2O]+	342.10426	173.2
[M+HCOO]-	404.10520	204.4
[M+CH3COO]-	418.12085	195.3
[M+Na-2H]-	380.08167	189.4
[M]+	359.10645	184.0
[M]-	359.10755	184.0

Literature stripe

literature stripe

Patent stripe

patents stripe