CID 135480651

Chembl294875

Structural Information

Molecular Formula
C10H6BrF2N3O
SMILES
C1=CC(=C(C(=C1)F)F)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C10H6BrF2N3O/c11-6-8(15-10(14)16-9(6)17)4-2-1-3-5(12)7(4)13/h1-3H,(H3,14,15,16,17)
InChIKey
BSFOJQJGMOJFII-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(2,3-difluorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

300.96622 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.97350 154.6
[M+Na]+ 323.95544 168.9
[M-H]- 299.95894 158.2
[M+NH4]+ 319.00004 170.2
[M+K]+ 339.92938 154.6
[M+H-H2O]+ 283.96348 151.1
[M+HCOO]- 345.96442 172.3
[M+CH3COO]- 359.98007 199.1
[M+Na-2H]- 321.94089 159.6
[M]+ 300.96567 169.0
[M]- 300.96677 169.0
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

patents stripe