CID 234701

9-benzyl-9h-purine

Structural Information

Molecular Formula

C₁₂H₁₀N₄

SMILES

C1=CC=C(C=C1)CN2C=NC3=CN=CN=C32

InChI

InChI=1S/C12H10N4/c1-2-4-10(5-3-1)7-16-9-15-11-6-13-8-14-12(11)16/h1-6,8-9H,7H2

InChIKey

MDOUSORGCMUMBO-UHFFFAOYSA-N

Compound name

9-benzylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1237
Patents: 210.09055 Da
Monoisotopic Mass: 2.0
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]+	211.097826	144.5
[M+Na]+	233.079768	155.4
[M-H]-	209.083274	147.2
[M+NH4]+	228.124373	160.4
[M+K]+	249.053708	150.2
[M+H-H2O]+	193.087810	134.4
[M+HCOO]-	255.088751	166.1
[M+CH3COO]-	269.104401	157.3
[M+Na-2H]-	231.065216	154.0
[M]+	210.09000142	146.1
[M]-	210.09109858	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe