CID 97075

N6-benzoyladenine

Structural Information

Molecular Formula

C₁₂H₉N₅O

SMILES

C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)

InChIKey

QQJXZVKXNSFHRI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 3585
Patents: 239.0807 Da
Monoisotopic Mass: 1.3
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]+	240.08798	150.3
[M+Na]+	262.06992	164.4
[M+NH4]+	257.11452	157.1
[M+K]+	278.04386	160.0
[M-H]-	238.07342	152.3
[M+Na-2H]-	260.05537	159.2
[M]+	239.08015	152.7
[M]-	239.08125	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe