CID 135480631

Chembl56530

Structural Information

Molecular Formula

C₁₀H₇BrClN₃O

SMILES

C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC(=N2)N)Br

InChI

InChI=1S/C10H7BrClN3O/c11-7-8(14-10(13)15-9(7)16)5-2-1-3-6(12)4-5/h1-4H,(H3,13,14,15,16)

InChIKey

DPRPYFUMFSDKEY-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-4-(3-chlorophenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 298.9461 Da
Monoisotopic Mass: 1.9
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]+	299.95338	151.1
[M+Na]+	321.93532	165.5
[M-H]-	297.93882	156.9
[M+NH4]+	316.97992	167.7
[M+K]+	337.90926	150.5
[M+H-H2O]+	281.94336	150.0
[M+HCOO]-	343.94430	166.6
[M+CH3COO]-	357.95995	165.2
[M+Na-2H]-	319.92077	158.1
[M]+	298.94555	169.3
[M]-	298.94665	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe