CID 135435071

3-hexylpurin-6-amine

Structural Information

Molecular Formula

C₁₁H₁₇N₅

SMILES

CCCCCCN1C=NC(=N)C2=C1N=CN2

InChI

InChI=1S/C11H17N5/c1-2-3-4-5-6-16-8-15-10(12)9-11(16)14-7-13-9/h7-8,12H,2-6H2,1H3,(H,13,14)

InChIKey

MWSXUECTOCQJQB-UHFFFAOYSA-N

Compound name

3-hexyl-7H-purin-6-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.14839 Da
Monoisotopic Mass: 2.1
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]+	220.15567	150.2
[M+Na]+	242.13761	160.2
[M-H]-	218.14111	148.6
[M+NH4]+	237.18221	165.7
[M+K]+	258.11155	154.7
[M+H-H2O]+	202.14565	141.4
[M+HCOO]-	264.14659	170.6
[M+CH3COO]-	278.16224	189.4
[M+Na-2H]-	240.12306	157.3
[M]+	219.14784	151.4
[M]-	219.14894	151.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.