CID 95607

6-(sec-butylthio)purine

Structural Information

Molecular Formula

C₉H₁₂N₄S

SMILES

CCC(C)SC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C9H12N4S/c1-3-6(2)14-9-7-8(11-4-10-7)12-5-13-9/h4-6H,3H2,1-2H3,(H,10,11,12,13)

InChIKey

YLMWMBWJGSIKKF-UHFFFAOYSA-N

Compound name

6-butan-2-ylsulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.07826 Da
Monoisotopic Mass: 2.4
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]+	209.08554	143.9
[M+Na]+	231.06748	156.8
[M+NH4]+	226.11208	151.7
[M+K]+	247.04142	150.5
[M-H]-	207.07098	143.9
[M+Na-2H]-	229.05293	149.1
[M]+	208.07771	146.1
[M]-	208.07881	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe