CID 135480656

Chembl301953

Structural Information

Molecular Formula
C10H6BrF2N3O
SMILES
C1=C(C=C(C=C1F)F)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C10H6BrF2N3O/c11-7-8(15-10(14)16-9(7)17)4-1-5(12)3-6(13)2-4/h1-3H,(H3,14,15,16,17)
InChIKey
DQUGTWPGVHWAGB-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(3,5-difluorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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

No patent data available for this compound.