CID 135415588

Nsc29602

Structural Information

Molecular Formula

C₁₁H₁₇N₅O

SMILES

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

InChI

InChI=1S/C11H17N5O/c1-2-3-4-5-6-16-7-13-8-9(16)14-11(12)15-10(8)17/h7H,2-6H2,1H3,(H3,12,14,15,17)

InChIKey

SGEBAMRXAPOEIN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 157
Patents: 235.14331 Da
Monoisotopic Mass: 1.1
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]+	236.15059	154.1
[M+Na]+	258.13253	164.9
[M-H]-	234.13603	152.5
[M+NH4]+	253.17713	168.9
[M+K]+	274.10647	159.6
[M+H-H2O]+	218.14057	145.5
[M+HCOO]-	280.14151	174.1
[M+CH3COO]-	294.15716	192.1
[M+Na-2H]-	256.11798	159.4
[M]+	235.14276	156.2
[M]-	235.14386	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe