CID 135436571

Chembl372171

Structural Information

Molecular Formula
C15H16N4O3
SMILES
C1=CC=C(C=C1)OC2=NC3=C(C(=O)N2)N=CN3CCCCO
InChI
InChI=1S/C15H16N4O3/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21)
InChIKey
ZANJSOMEOBGPQG-UHFFFAOYSA-N
Compound name
9-(4-hydroxybutyl)-2-phenoxy-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.12225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12953 167.9
[M+Na]+ 323.11147 178.0
[M-H]- 299.11497 168.4
[M+NH4]+ 318.15607 179.0
[M+K]+ 339.08541 171.8
[M+H-H2O]+ 283.11951 158.0
[M+HCOO]- 345.12045 186.1
[M+CH3COO]- 359.13610 178.2
[M+Na-2H]- 321.09692 173.5
[M]+ 300.12170 171.2
[M]- 300.12280 171.2
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.