CID 135415594

Chembl326809

Structural Information

Molecular Formula

C₁₁H₁₄N₆O

SMILES

C1=NC2=C(N1CCCCCC#N)N=C(NC2=O)N

InChI

InChI=1S/C11H14N6O/c12-5-3-1-2-4-6-17-7-14-8-9(17)15-11(13)16-10(8)18/h7H,1-4,6H2,(H3,13,15,16,18)

InChIKey

IQTAQINIKXDWTP-UHFFFAOYSA-N

Compound name

6-(2-amino-6-oxo-1H-purin-9-yl)hexanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.12291 Da
Monoisotopic Mass: -0.4
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]+	247.13019	152.8
[M+Na]+	269.11213	163.7
[M-H]-	245.11563	149.4
[M+NH4]+	264.15673	164.6
[M+K]+	285.08607	158.4
[M+H-H2O]+	229.12017	136.6
[M+HCOO]-	291.12111	168.6
[M+CH3COO]-	305.13676	204.3
[M+Na-2H]-	267.09758	157.3
[M]+	246.12236	148.6
[M]-	246.12346	148.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.