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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.077806	155.7
[M+Na]+	294.059748	165.7
[M-H]-	270.063254	158.3
[M+NH4]+	289.104353	167.6
[M+K]+	310.033688	156.1
[M+H-H2O]+	254.067790	150.4
[M+HCOO]-	316.068731	177.0
[M+CH3COO]-	330.084381	188.1
[M+Na-2H]-	292.045196	165.8
[M]+	271.06998142	155.3
[M]-	271.07107858	155.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.