CID 135480631

Chembl56530

Structural Information

Molecular Formula
C10H7BrClN3O
SMILES
C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC(=N2)N)Br
InChI
InChI=1S/C10H7BrClN3O/c11-7-8(14-10(13)15-9(7)16)5-2-1-3-6(12)4-5/h1-4H,(H3,13,14,15,16)
InChIKey
DPRPYFUMFSDKEY-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(3-chlorophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

298.9461 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.953376 151.1
[M+Na]+ 321.935318 165.5
[M-H]- 297.938824 156.9
[M+NH4]+ 316.979923 167.7
[M+K]+ 337.909258 150.5
[M+H-H2O]+ 281.943360 150.0
[M+HCOO]- 343.944301 166.6
[M+CH3COO]- 357.959951 165.2
[M+Na-2H]- 319.920766 158.1
[M]+ 298.94555142 169.3
[M]- 298.94664858 169.3
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