CID 90017

23146-05-6

Structural Information

Molecular Formula
C9H11BrN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCBr
InChI
InChI=1S/C9H11BrN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKey
ZZWGXGHWFOTKNP-UHFFFAOYSA-N
Compound name
7-(2-bromoethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

286.00653 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.01381 148.3
[M+Na]+ 308.99575 165.7
[M-H]- 284.99925 152.3
[M+NH4]+ 304.04035 166.7
[M+K]+ 324.96969 153.8
[M+H-H2O]+ 269.00379 147.2
[M+HCOO]- 331.00473 168.1
[M+CH3COO]- 345.02038 197.5
[M+Na-2H]- 306.98120 155.4
[M]+ 286.00598 172.8
[M]- 286.00708 172.8
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