CID 135415599

Chembl114439

Structural Information

Molecular Formula

C₁₁H₁₆ClN₅O

SMILES

CCCCCCN1C2=C(C(=O)NC(=N2)N)N=C1Cl

InChI

InChI=1S/C11H16ClN5O/c1-2-3-4-5-6-17-8-7(14-10(17)12)9(18)16-11(13)15-8/h2-6H2,1H3,(H3,13,15,16,18)

InChIKey

CWYMPCRXYPGWMN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 269.10434 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]+	270.11162	160.7
[M+Na]+	292.09356	172.9
[M-H]-	268.09706	159.0
[M+NH4]+	287.13816	175.2
[M+K]+	308.06750	166.0
[M+H-H2O]+	252.10160	152.6
[M+HCOO]-	314.10254	175.8
[M+CH3COO]-	328.11819	197.1
[M+Na-2H]-	290.07901	164.6
[M]+	269.10379	164.8
[M]-	269.10489	164.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.