CID 135438709

9-(p-nitrobenzyl)-9h-purin-6-ol

Structural Information

Molecular Formula
C12H9N5O3
SMILES
C1=CC(=CC=C1CN2C=NC3=C2N=CNC3=O)[N+](=O)[O-]
InChI
InChI=1S/C12H9N5O3/c18-12-10-11(13-6-14-12)16(7-15-10)5-8-1-3-9(4-2-8)17(19)20/h1-4,6-7H,5H2,(H,13,14,18)
InChIKey
AWOOIVCGPKFRJZ-UHFFFAOYSA-N
Compound name
9-[(4-nitrophenyl)methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

271.07053 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.07781 155.7
[M+Na]+ 294.05975 165.7
[M-H]- 270.06325 158.3
[M+NH4]+ 289.10435 167.6
[M+K]+ 310.03369 156.1
[M+H-H2O]+ 254.06779 150.4
[M+HCOO]- 316.06873 177.0
[M+CH3COO]- 330.08438 188.1
[M+Na-2H]- 292.04520 165.8
[M]+ 271.06998 155.3
[M]- 271.07108 155.3
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.