CID 4464334

8-bromo-1,3,9-trimethyl-2,3,6,9-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C8H9BrN4O2
SMILES
CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1Br
InChI
InChI=1S/C8H9BrN4O2/c1-11-5-4(10-7(11)9)6(14)13(3)8(15)12(5)2/h1-3H3
InChIKey
XGBONXTUVLXBNT-UHFFFAOYSA-N
Compound name
8-bromo-1,3,9-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

271.99088 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.99816 143.5
[M+Na]+ 294.98010 162.2
[M-H]- 270.98360 148.1
[M+NH4]+ 290.02470 162.7
[M+K]+ 310.95404 150.5
[M+H-H2O]+ 254.98814 142.9
[M+HCOO]- 316.98908 163.7
[M+CH3COO]- 331.00473 196.0
[M+Na-2H]- 292.96555 150.6
[M]+ 271.99033 168.1
[M]- 271.99143 168.1
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

patents stripe