CID 135435141

Chembl55002

Structural Information

Molecular Formula
C16H12BrN3O
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)Br
InChI
InChI=1S/C16H12BrN3O/c17-13-14(19-16(18)20-15(13)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,18,19,20,21)
InChIKey
LCLOKVLVPZSBRO-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-4-(4-phenylphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.01636 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.02364 169.0
[M+Na]+ 364.00558 180.7
[M-H]- 340.00908 177.3
[M+NH4]+ 359.05018 182.4
[M+K]+ 379.97952 166.3
[M+H-H2O]+ 324.01362 166.0
[M+HCOO]- 386.01456 188.0
[M+CH3COO]- 400.03021 181.5
[M+Na-2H]- 361.99103 175.4
[M]+ 341.01581 184.7
[M]- 341.01691 184.7
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.