CID 15954378

Chembl165128

Structural Information

Molecular Formula

C₇H₁₀BrN₃O₃

SMILES

C1=C(C(=NC(=O)N1COCCO)N)Br

InChI

InChI=1S/C7H10BrN3O3/c8-5-3-11(4-14-2-1-12)7(13)10-6(5)9/h3,12H,1-2,4H2,(H2,9,10,13)

InChIKey

QLJNASLLEZHEOY-UHFFFAOYSA-N

Compound name

4-amino-5-bromo-1-(2-hydroxyethoxymethyl)pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.99054 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]+	263.99782	142.8
[M+Na]+	285.97976	155.2
[M-H]-	261.98326	145.3
[M+NH4]+	281.02436	159.8
[M+K]+	301.95370	143.7
[M+H-H2O]+	245.98780	141.1
[M+HCOO]-	307.98874	162.6
[M+CH3COO]-	322.00439	191.3
[M+Na-2H]-	283.96521	149.9
[M]+	262.98999	162.5
[M]-	262.99109	162.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.