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	138.4
[M+Na]+	217.05184	150.3
[M-H]-	193.05534	137.2
[M+NH4]+	212.09644	155.9
[M+K]+	233.02578	145.6
[M+H-H2O]+	177.05988	131.1
[M+HCOO]-	239.06082	153.8
[M+CH3COO]-	253.07647	151.1
[M+Na-2H]-	215.03729	143.8
[M]+	194.06207	142.0
[M]-	194.06317	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe