CID 135435166

Chembl54729

Structural Information

Molecular Formula

C₁₃H₉BrN₄O

SMILES

C1=CC=C2C(=C1)C=CC(=N2)C3=C(C(=O)NC(=N3)N)Br

InChI

InChI=1S/C13H9BrN4O/c14-10-11(17-13(15)18-12(10)19)9-6-5-7-3-1-2-4-8(7)16-9/h1-6H,(H3,15,17,18,19)

InChIKey

LGHDBOHUHVQUQU-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-quinolin-2-yl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 315.99597 Da
Monoisotopic Mass: 1.5
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]+	317.003246	160.6
[M+Na]+	338.985188	173.8
[M-H]-	314.988694	165.9
[M+NH4]+	334.029793	175.0
[M+K]+	354.959128	159.6
[M+H-H2O]+	298.993230	158.0
[M+HCOO]-	360.994171	178.0
[M+CH3COO]-	375.009821	173.4
[M+Na-2H]-	336.970636	169.4
[M]+	315.99542142	177.2
[M]-	315.99651858	177.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.