CID 3011683

Chembl223213

Structural Information

Molecular Formula

C₈H₉FN₄OS

SMILES

CC(CN1C=NC2=C1NC(=NC2=S)F)O

InChI

InChI=1S/C8H9FN4OS/c1-4(14)2-13-3-10-5-6(13)11-8(9)12-7(5)15/h3-4,14H,2H2,1H3,(H,11,12,15)

InChIKey

XSFNVACWJMTADR-UHFFFAOYSA-N

Compound name

2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 228.04811 Da
Monoisotopic Mass: 0.6
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]+	229.05539	144.8
[M+Na]+	251.03733	157.7
[M-H]-	227.04083	141.8
[M+NH4]+	246.08193	160.6
[M+K]+	267.01127	151.9
[M+H-H2O]+	211.04537	137.6
[M+HCOO]-	273.04631	157.0
[M+CH3COO]-	287.06196	156.6
[M+Na-2H]-	249.02278	146.9
[M]+	228.04756	146.5
[M]-	228.04866	146.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.