CID 989210

8-br-7-(2-(4-br-phenyl)-2-oxo-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

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 163.5
[M+Na]+ 476.91682 177.6
[M-H]- 452.92032 171.0
[M+NH4]+ 471.96142 176.5
[M+K]+ 492.89076 162.4
[M+H-H2O]+ 436.92486 170.5
[M+HCOO]- 498.92580 177.4
[M+CH3COO]- 512.94145 226.3
[M+Na-2H]- 474.90227 168.1
[M]+ 453.92705 202.4
[M]- 453.92815 202.4
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.