CID 478769

Chembl42808

Structural Information

Molecular Formula

C₁₆H₁₀BrFN₂O₂

SMILES

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

InChI

InChI=1S/C16H10BrFN2O2/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

IQKRHPFBSXIUOY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 359.99097 Da
Monoisotopic Mass: 3.7
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]+	360.99825	173.0
[M+Na]+	382.98019	185.8
[M-H]-	358.98369	180.7
[M+NH4]+	378.02479	188.7
[M+K]+	398.95413	172.6
[M+H-H2O]+	342.98823	169.8
[M+HCOO]-	404.98917	191.4
[M+CH3COO]-	419.00482	185.9
[M+Na-2H]-	380.96564	177.6
[M]+	359.99042	190.5
[M]-	359.99152	190.5

Literature stripe

literature stripe

Patent stripe

patents stripe