CID 478767

Chembl291250

Structural Information

Molecular Formula

C₁₆H₁₀ClFN₂O₂

SMILES

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

InChI

InChI=1S/C16H10ClFN2O2/c17-9-1-6-12-14(7-9)20(8-13(15(12)21)16(19)22)11-4-2-10(18)3-5-11/h1-8H,(H2,19,22)

InChIKey

KQXVOJNAJOWXGY-UHFFFAOYSA-N

Compound name

7-chloro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 316.04147 Da
Monoisotopic Mass: 3.6
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]+	317.04875	167.8
[M+Na]+	339.03069	179.7
[M-H]-	315.03419	173.3
[M+NH4]+	334.07529	182.7
[M+K]+	355.00463	172.6
[M+H-H2O]+	299.03873	159.2
[M+HCOO]-	361.03967	184.4
[M+CH3COO]-	375.05532	179.7
[M+Na-2H]-	337.01614	171.5
[M]+	316.04092	169.4
[M]-	316.04202	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe