CID 135480673

Chembl54791

Structural Information

Molecular Formula

C₈H₆BrN₅O

SMILES

C1=CN=C(C=N1)C2=C(C(=O)NC(=N2)N)Br

InChI

InChI=1S/C8H6BrN5O/c9-5-6(4-3-11-1-2-12-4)13-8(10)14-7(5)15/h1-3H,(H3,10,13,14,15)

InChIKey

ZEXWUBATIQVDKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 266.97556 Da
Monoisotopic Mass: -0.9
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]+	267.98284	144.3
[M+Na]+	289.96478	157.7
[M-H]-	265.96828	147.6
[M+NH4]+	285.00938	158.3
[M+K]+	305.93872	144.3
[M+H-H2O]+	249.97282	141.8
[M+HCOO]-	311.97376	162.3
[M+CH3COO]-	325.98941	157.8
[M+Na-2H]-	287.95023	153.6
[M]+	266.97501	160.5
[M]-	266.97611	160.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.