CID 135480662

Chembl55384

Structural Information

Molecular Formula
C8H6BrN3O2
SMILES
C1=COC(=C1)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C8H6BrN3O2/c9-5-6(4-2-1-3-14-4)11-8(10)12-7(5)13/h1-3H,(H3,10,11,12,13)
InChIKey
HCBYNSUXKHUWDG-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(furan-2-yl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

254.96434 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.97162 143.9
[M+Na]+ 277.95356 157.4
[M-H]- 253.95706 150.6
[M+NH4]+ 272.99816 161.6
[M+K]+ 293.92750 146.2
[M+H-H2O]+ 237.96160 142.5
[M+HCOO]- 299.96254 164.6
[M+CH3COO]- 313.97819 158.9
[M+Na-2H]- 275.93901 150.9
[M]+ 254.96379 161.8
[M]- 254.96489 161.8
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