CID 478684

Chembl38554

Structural Information

Molecular Formula

C₂₁H₁₄BrN₃O₂

SMILES

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

InChI

InChI=1S/C21H14BrN3O2/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

FEIAFQOONLAUSZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 419.02695 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]+	420.03423	190.7
[M+Na]+	442.01617	202.0
[M-H]-	418.01967	200.8
[M+NH4]+	437.06077	202.1
[M+K]+	457.99011	188.4
[M+H-H2O]+	402.02421	186.4
[M+HCOO]-	464.02515	208.2
[M+CH3COO]-	478.04080	202.0
[M+Na-2H]-	440.00162	195.8
[M]+	419.02640	208.5
[M]-	419.02750	208.5

Literature stripe

literature stripe

Patent stripe

patents stripe