CID 94972

6-(propylthio)purine

Structural Information

Molecular Formula

C₈H₁₀N₄S

SMILES

CCCSC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C8H10N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h4-5H,2-3H2,1H3,(H,9,10,11,12)

InChIKey

BNLUVMLJJNTHSU-UHFFFAOYSA-N

Compound name

6-propylsulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 194.06262 Da
Monoisotopic Mass: 1.6
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]+	195.06990	139.7
[M+Na]+	217.05184	153.2
[M+NH4]+	212.09644	147.7
[M+K]+	233.02578	146.2
[M-H]-	193.05534	139.9
[M+Na-2H]-	215.03729	145.4
[M]+	194.06207	142.0
[M]-	194.06317	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe