CID 135480648

Chembl54650

Structural Information

Molecular Formula
C10H6BrCl2N3O
SMILES
C1=CC(=C(C=C1C2=C(C(=O)NC(=N2)N)Br)Cl)Cl
InChI
InChI=1S/C10H6BrCl2N3O/c11-7-8(15-10(14)16-9(7)17)4-1-2-5(12)6(13)3-4/h1-3H,(H3,14,15,16,17)
InChIKey
ZUTMRDOREZJGSK-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(3,4-dichlorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

332.90714 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.91442 155.0
[M+Na]+ 355.89636 170.5
[M-H]- 331.89986 160.3
[M+NH4]+ 350.94096 170.9
[M+K]+ 371.87030 154.6
[M+H-H2O]+ 315.90440 154.5
[M+HCOO]- 377.90534 165.5
[M+CH3COO]- 391.92099 168.7
[M+Na-2H]- 353.88181 160.6
[M]+ 332.90659 174.3
[M]- 332.90769 174.3
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

patents stripe