CID 135480659

Chembl55089

Structural Information

Molecular Formula
C14H10BrN3O
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=C(C(=O)NC(=N3)N)Br
InChI
InChI=1S/C14H10BrN3O/c15-11-12(17-14(16)18-13(11)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,16,17,18,19)
InChIKey
HOUWQEYUQCSILM-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-naphthalen-1-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

315.00073 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.00801 161.6
[M+Na]+ 337.98995 174.4
[M-H]- 313.99345 168.0
[M+NH4]+ 333.03455 177.3
[M+K]+ 353.96389 160.3
[M+H-H2O]+ 297.99799 159.4
[M+HCOO]- 359.99893 179.9
[M+CH3COO]- 374.01458 174.7
[M+Na-2H]- 335.97540 169.7
[M]+ 315.00018 178.0
[M]- 315.00128 178.0
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

patents stripe