CID 676617

17801-69-3

Structural Information

Molecular Formula
C9H11BrN4O2
SMILES
CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C9H11BrN4O2/c1-4-14-5-6(11-8(14)10)12(2)9(16)13(3)7(5)15/h4H2,1-3H3
InChIKey
WQTJWJGESBNSKG-UHFFFAOYSA-N
Compound name
8-bromo-7-ethyl-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

286.00653 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.01381 148.1
[M+Na]+ 308.99575 166.4
[M-H]- 284.99925 152.5
[M+NH4]+ 304.04035 166.8
[M+K]+ 324.96969 154.5
[M+H-H2O]+ 269.00379 147.3
[M+HCOO]- 331.00473 167.9
[M+CH3COO]- 345.02038 198.7
[M+Na-2H]- 306.98120 154.6
[M]+ 286.00598 173.0
[M]- 286.00708 173.0
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