CID 1548797

8-bromo-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C6H5BrN4O2
SMILES
CN1C2=C(C(=O)NC1=O)NC(=N2)Br
InChI
InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChIKey
QTEQVEJOXGBDGI-UHFFFAOYSA-N
Compound name
8-bromo-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

355
Patents

243.9596 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.96688 137.0
[M+Na]+ 266.94882 153.9
[M-H]- 242.95232 138.6
[M+NH4]+ 261.99342 155.3
[M+K]+ 282.92276 141.1
[M+H-H2O]+ 226.95686 136.6
[M+HCOO]- 288.95780 155.0
[M+CH3COO]- 302.97345 152.2
[M+Na-2H]- 264.93427 145.4
[M]+ 243.95905 156.7
[M]- 243.96015 156.7
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

patents stripe