CID 135435166

Chembl54729

Structural Information

Molecular Formula
C13H9BrN4O
SMILES
C1=CC=C2C(=C1)C=CC(=N2)C3=C(C(=O)NC(=N3)N)Br
InChI
InChI=1S/C13H9BrN4O/c14-10-11(17-13(15)18-12(10)19)9-6-5-7-3-1-2-4-8(7)16-9/h1-6H,(H3,15,17,18,19)
InChIKey
LGHDBOHUHVQUQU-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-quinolin-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.99597 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.00325 160.6
[M+Na]+ 338.98519 173.8
[M-H]- 314.98869 165.9
[M+NH4]+ 334.02979 175.0
[M+K]+ 354.95913 159.6
[M+H-H2O]+ 298.99323 158.0
[M+HCOO]- 360.99417 178.0
[M+CH3COO]- 375.00982 173.4
[M+Na-2H]- 336.97064 169.4
[M]+ 315.99542 177.2
[M]- 315.99652 177.2
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.