CID 21758

5580-94-9

Structural Information

Molecular Formula

C₉H₁₂BrN₃O₂

SMILES

C1CCOC(C1)N2C=C(C(=NC2=O)N)Br

InChI

InChI=1S/C9H12BrN3O2/c10-6-5-13(9(14)12-8(6)11)7-3-1-2-4-15-7/h5,7H,1-4H2,(H2,11,12,14)

InChIKey

VPNCDRSZEJJPSI-UHFFFAOYSA-N

Compound name

4-amino-5-bromo-1-(oxan-2-yl)pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 273.0113 Da
Monoisotopic Mass: 0.5
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]+	274.01858	151.9
[M+Na]+	296.00052	155.0
[M+NH4]+	291.04512	155.6
[M+K]+	311.97446	155.9
[M-H]-	272.00402	154.2
[M+Na-2H]-	293.98597	154.7
[M]+	273.01075	151.7
[M]-	273.01185	151.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.