CID 135415602

Chembl114415

Structural Information

Molecular Formula
C11H16BrN5O2
SMILES
C(CCCO)CCN1C2=C(C(=O)NC(=N2)N)N=C1Br
InChI
InChI=1S/C11H16BrN5O2/c12-10-14-7-8(15-11(13)16-9(7)19)17(10)5-3-1-2-4-6-18/h18H,1-6H2,(H3,13,15,16,19)
InChIKey
WOJDIKAQXPTWFU-UHFFFAOYSA-N
Compound name
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.04874 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05602 163.1
[M+Na]+ 352.03796 176.4
[M-H]- 328.04146 163.2
[M+NH4]+ 347.08256 177.4
[M+K]+ 368.01190 162.5
[M+H-H2O]+ 312.04600 160.8
[M+HCOO]- 374.04694 179.5
[M+CH3COO]- 388.06259 202.3
[M+Na-2H]- 350.02341 168.5
[M]+ 329.04819 183.3
[M]- 329.04929 183.3
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.