CID 3011684

Chembl373407

Structural Information

Molecular Formula

C₈H₉FN₄O₂S

SMILES

C1=NC2=C(N1COCCO)NC(=NC2=S)F

InChI

InChI=1S/C8H9FN4O2S/c9-8-11-6-5(7(16)12-8)10-3-13(6)4-15-2-1-14/h3,14H,1-2,4H2,(H,11,12,16)

InChIKey

UPUUVYPBGSVLJC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 244.04303 Da
Monoisotopic Mass: 0.1
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]+	245.05031	147.5
[M+Na]+	267.03225	160.4
[M-H]-	243.03575	144.2
[M+NH4]+	262.07685	162.5
[M+K]+	283.00619	154.6
[M+H-H2O]+	227.04029	139.9
[M+HCOO]-	289.04123	160.8
[M+CH3COO]-	303.05688	159.1
[M+Na-2H]-	265.01770	150.7
[M]+	244.04248	151.1
[M]-	244.04358	151.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.