CID 3034494

9-cyclopentyl-6-mercaptopurine

Structural Information

Molecular Formula

C₁₀H₁₂N₄S

SMILES

C1CCC(C1)N2C=NC3=C2NC=NC3=S

InChI

InChI=1S/C10H12N4S/c15-10-8-9(11-5-12-10)14(6-13-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,15)

InChIKey

AMLJKGIHHITBDS-UHFFFAOYSA-N

Compound name

9-cyclopentyl-3H-purine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 220.07826 Da
Monoisotopic Mass: 0.7
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]+	221.085536	146.5
[M+Na]+	243.067478	158.3
[M-H]-	219.070984	149.0
[M+NH4]+	238.112083	164.7
[M+K]+	259.041418	153.1
[M+H-H2O]+	203.075520	139.3
[M+HCOO]-	265.076461	161.2
[M+CH3COO]-	279.092111	159.0
[M+Na-2H]-	241.052926	147.5
[M]+	220.07771142	146.6
[M]-	220.07880858	146.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.