CID 64127

10381-82-5

Structural Information

Molecular Formula
C8H9BrN4O2
SMILES
CN1C2=C(N=C1Br)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C8H9BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
InChIKey
YRLRORFORQUTKS-UHFFFAOYSA-N
Compound name
8-bromo-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

41
Patents

271.99088 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe