CID 1870

14333-96-1

Structural Information

Molecular Formula

C₁₁H₁₇N₅

SMILES

CCCCCCNC1=NC=NC2=C1NC=N2

InChI

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

InChIKey

SSVCRPKUKBLUMH-UHFFFAOYSA-N

Compound name

N-hexyl-7H-purin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 219.14839 Da
Monoisotopic Mass: 2.9
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]+	220.155666	149.5
[M+Na]+	242.137608	158.3
[M-H]-	218.141114	147.5
[M+NH4]+	237.182213	164.7
[M+K]+	258.111548	153.4
[M+H-H2O]+	202.145650	140.3
[M+HCOO]-	264.146591	169.8
[M+CH3COO]-	278.162241	160.6
[M+Na-2H]-	240.123056	157.5
[M]+	219.14784142	151.1
[M]-	219.14893858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe