CID 135435141

Chembl55002

Structural Information

Molecular Formula

C₁₆H₁₂BrN₃O

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)Br

InChI

InChI=1S/C16H12BrN3O/c17-13-14(19-16(18)20-15(13)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,18,19,20,21)

InChIKey

LCLOKVLVPZSBRO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 341.01636 Da
Monoisotopic Mass: 2.9
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]+	342.023636	169.0
[M+Na]+	364.005578	180.7
[M-H]-	340.009084	177.3
[M+NH4]+	359.050183	182.4
[M+K]+	379.979518	166.3
[M+H-H2O]+	324.013620	166.0
[M+HCOO]-	386.014561	188.0
[M+CH3COO]-	400.030211	181.5
[M+Na-2H]-	361.991026	175.4
[M]+	341.01581142	184.7
[M]-	341.01690858	184.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.