CID 309375

9-phenethyladenine

Structural Information

Molecular Formula

C₁₃H₁₃N₅

SMILES

C1=CC=C(C=C1)CCN2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C13H13N5/c14-12-11-13(16-8-15-12)18(9-17-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,15,16)

InChIKey

MALQBKDZBRRFOM-UHFFFAOYSA-N

Compound name

9-(2-phenylethyl)purin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 56
Patents: 239.1171 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]+	240.12438	152.5
[M+Na]+	262.10632	167.7
[M+NH4]+	257.15092	160.2
[M+K]+	278.08026	162.0
[M-H]-	238.10982	155.8
[M+Na-2H]-	260.09177	161.8
[M]+	239.11655	155.6
[M]-	239.11765	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe