CID 986077

8-bromo-7-[2-(4-bromophenyl)-2-oxoethyl]-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C14H10Br2N4O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C14H10Br2N4O3/c1-19-11-10(12(22)18-14(19)23)20(13(16)17-11)6-9(21)7-2-4-8(15)5-3-7/h2-5H,6H2,1H3,(H,18,22,23)
InChIKey
JRCSIEZEKOXMLY-UHFFFAOYSA-N
Compound name
8-bromo-7-[2-(4-bromophenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.91196 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.91924 160.8
[M+Na]+ 462.90118 174.1
[M-H]- 438.90468 167.1
[M+NH4]+ 457.94578 173.4
[M+K]+ 478.87512 158.4
[M+H-H2O]+ 422.90922 168.0
[M+HCOO]- 484.91016 173.8
[M+CH3COO]- 498.92581 173.5
[M+Na-2H]- 460.88663 166.0
[M]+ 439.91141 197.8
[M]- 439.91251 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.