CID 5493435

Benzamide, 4-nitro-n-purin-6-yl-

Structural Information

Molecular Formula

C₁₂H₈N₆O₃

SMILES

C1=CC(=CC=C1C(=O)NC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

InChI

InChI=1S/C12H8N6O3/c19-12(7-1-3-8(4-2-7)18(20)21)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17,19)

InChIKey

MAYPTSUDLAWBGU-UHFFFAOYSA-N

Compound name

4-nitro-N-(7H-purin-6-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 284.0658 Da
Monoisotopic Mass: 1.1
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]+	285.073076	155.6
[M+Na]+	307.055018	163.4
[M-H]-	283.058524	158.1
[M+NH4]+	302.099623	166.3
[M+K]+	323.028958	154.5
[M+H-H2O]+	267.063060	150.1
[M+HCOO]-	329.064001	177.2
[M+CH3COO]-	343.079651	191.9
[M+Na-2H]-	305.040466	166.6
[M]+	284.06525142	153.6
[M]-	284.06634858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe