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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.01858 150.8
[M+Na]+ 296.00052 161.4
[M-H]- 272.00402 157.4
[M+NH4]+ 291.04512 166.4
[M+K]+ 311.97446 151.1
[M+H-H2O]+ 256.00856 148.6
[M+HCOO]- 318.00950 167.7
[M+CH3COO]- 332.02515 194.3
[M+Na-2H]- 293.98597 157.3
[M]+ 273.01075 166.0
[M]- 273.01185 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.