CID 135415627

Chembl2114448

Structural Information

Molecular Formula
C10H9FN4O2S
SMILES
C1=C([C@@H](S[C@@H]1N2C=NC3=C2N=CNC3=O)CO)F
InChI
InChI=1S/C10H9FN4O2S/c11-5-1-7(18-6(5)2-16)15-4-14-8-9(15)12-3-13-10(8)17/h1,3-4,6-7,16H,2H2,(H,12,13,17)/t6-,7-/m0/s1
InChIKey
HCYYLVWPZVQFTG-BQBZGAKWSA-N
Compound name
9-[(2S,5S)-4-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.04303 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05031 154.1
[M+Na]+ 291.03225 167.5
[M-H]- 267.03575 155.0
[M+NH4]+ 286.07685 170.0
[M+K]+ 307.00619 161.7
[M+H-H2O]+ 251.04029 146.8
[M+HCOO]- 313.04123 168.0
[M+CH3COO]- 327.05688 166.2
[M+Na-2H]- 289.01770 154.2
[M]+ 268.04248 156.3
[M]- 268.04358 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.