CID 989210

19977-30-1

Structural Information

Molecular Formula
C15H12Br2N4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H12Br2N4O3/c1-19-12-11(13(23)20(2)15(19)24)21(14(17)18-12)7-10(22)8-3-5-9(16)6-4-8/h3-6H,7H2,1-2H3
InChIKey
QULBLDBAHNWAKA-UHFFFAOYSA-N
Compound name
8-bromo-7-[2-(4-bromophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

453.9276 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.93488 179.9
[M+Na]+ 476.91682 176.5
[M+NH4]+ 471.96142 179.8
[M+K]+ 492.89076 183.5
[M-H]- 452.92032 179.8
[M+Na-2H]- 474.90227 180.0
[M]+ 453.92705 178.3
[M]- 453.92815 178.3
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

No patent data available for this compound.