CID 135415609

Chembl116742

Structural Information

Molecular Formula

C₁₂H₁₉N₅O

SMILES

CCCCCCN1C(=NC2=C1N=C(NC2=O)N)C

InChI

InChI=1S/C12H19N5O/c1-3-4-5-6-7-17-8(2)14-9-10(17)15-12(13)16-11(9)18/h3-7H2,1-2H3,(H3,13,15,16,18)

InChIKey

FXVZQUOQMUVHOH-UHFFFAOYSA-N

Compound name

2-amino-9-hexyl-8-methyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.15897 Da
Monoisotopic Mass: 1.5
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]+	250.16625	159.5
[M+Na]+	272.14819	170.7
[M-H]-	248.15169	158.0
[M+NH4]+	267.19279	174.0
[M+K]+	288.12213	165.1
[M+H-H2O]+	232.15623	151.0
[M+HCOO]-	294.15717	179.1
[M+CH3COO]-	308.17282	196.3
[M+Na-2H]-	270.13364	163.4
[M]+	249.15842	162.2
[M]-	249.15952	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.