CID 135480635

2-amino-5-bromo-6-[3-(trifluoromethyl)phenyl]-4(3h)-pyrimidinone

Structural Information

Molecular Formula
C11H7BrF3N3O
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C11H7BrF3N3O/c12-7-8(17-10(16)18-9(7)19)5-2-1-3-6(4-5)11(13,14)15/h1-4H,(H3,16,17,18,19)
InChIKey
DHFIDQYILHTODZ-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

332.97247 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.97975 164.7
[M+Na]+ 355.96169 178.2
[M-H]- 331.96519 166.9
[M+NH4]+ 351.00629 178.9
[M+K]+ 371.93563 163.7
[M+H-H2O]+ 315.96973 160.5
[M+HCOO]- 377.97067 179.6
[M+CH3COO]- 391.98632 203.1
[M+Na-2H]- 353.94714 169.8
[M]+ 332.97192 177.4
[M]- 332.97302 177.4
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