CID 135404233

3-benzyladenine

Structural Information

Molecular Formula

C₁₂H₁₁N₅

SMILES

C1=CC=C(C=C1)CN2C=NC(=N)C3=C2N=CN3

InChI

InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8,13H,6H2,(H,14,15)

InChIKey

CZJZYCFVITYHDO-UHFFFAOYSA-N

Compound name

3-benzyl-7H-purin-6-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 36
Patents: 225.10144 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]+	226.10872	147.8
[M+Na]+	248.09066	163.1
[M+NH4]+	243.13526	155.3
[M+K]+	264.06460	157.5
[M-H]-	224.09416	150.6
[M+Na-2H]-	246.07611	157.2
[M]+	225.10089	150.7
[M]-	225.10199	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe