CID 135435163

Chembl294899

Structural Information

Molecular Formula
C10H5BrF3N3O
SMILES
C1=CC(=C(C(=C1F)C2=C(C(=O)NC(=N2)N)Br)F)F
InChI
InChI=1S/C10H5BrF3N3O/c11-6-8(16-10(15)17-9(6)18)5-3(12)1-2-4(13)7(5)14/h1-2H,(H3,15,16,17,18)
InChIKey
KETIMBWDOKAMDI-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(2,3,6-trifluorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.95682 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.96410 158.7
[M+Na]+ 341.94604 173.8
[M-H]- 317.94954 161.4
[M+NH4]+ 336.99064 173.8
[M+K]+ 357.91998 159.1
[M+H-H2O]+ 301.95408 154.4
[M+HCOO]- 363.95502 175.3
[M+CH3COO]- 377.97067 202.9
[M+Na-2H]- 339.93149 162.3
[M]+ 318.95627 172.3
[M]- 318.95737 172.3
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.