CID 512016

2-amino-5-bromo-4(3h)-pyrimidinone

Structural Information

Molecular Formula
C4H4BrN3O
SMILES
C1=C(C(=O)NC(=N1)N)Br
InChI
InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)
InChIKey
PDLZQTZTKDRRAP-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

43
Patents

188.95377 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.96105 125.1
[M+Na]+ 211.94299 138.3
[M-H]- 187.94649 127.9
[M+NH4]+ 206.98759 144.9
[M+K]+ 227.91693 126.4
[M+H-H2O]+ 171.95103 124.4
[M+HCOO]- 233.95197 145.5
[M+CH3COO]- 247.96762 177.6
[M+Na-2H]- 209.92844 134.4
[M]+ 188.95322 140.8
[M]- 188.95432 140.8
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

patents stripe