CID 135415601

Chembl114223

Structural Information

Molecular Formula
C13H20BrN5O
SMILES
CCCCCCCCN1C2=C(C(=O)NC(=N2)N)N=C1Br
InChI
InChI=1S/C13H20BrN5O/c1-2-3-4-5-6-7-8-19-10-9(16-12(19)14)11(20)18-13(15)17-10/h2-8H2,1H3,(H3,15,17,18,20)
InChIKey
YHZGWJIBVQUAJF-UHFFFAOYSA-N
Compound name
2-amino-8-bromo-9-octyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0851 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09238 169.3
[M+Na]+ 364.07432 182.6
[M-H]- 340.07782 170.5
[M+NH4]+ 359.11892 184.0
[M+K]+ 380.04826 168.4
[M+H-H2O]+ 324.08236 166.7
[M+HCOO]- 386.08330 186.4
[M+CH3COO]- 400.09895 207.9
[M+Na-2H]- 362.05977 174.1
[M]+ 341.08455 190.6
[M]- 341.08565 190.6
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

No patent data available for this compound.