CID 16727507

Trans-2-hydroxymethyl-5-(5'-fluorocytosin-1'-yl)-1,3-oxathiolane

Structural Information

Molecular Formula
C8H12FN3O3S
SMILES
C1[C@H](O[C@@H](S1)CO)N2C=C(C(NC2=O)N)F
InChI
InChI=1S/C8H12FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-7,13H,2-3,10H2,(H,11,14)/t5-,6-,7?/m0/s1
InChIKey
OEMBEBXQFAUKCQ-WABBHOIFSA-N
Compound name
6-amino-5-fluoro-3-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,6-dihydropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.05833 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06561 151.9
[M+Na]+ 272.04755 159.3
[M-H]- 248.05105 152.3
[M+NH4]+ 267.09215 165.7
[M+K]+ 288.02149 155.8
[M+H-H2O]+ 232.05559 144.5
[M+HCOO]- 294.05653 161.9
[M+CH3COO]- 308.07218 187.0
[M+Na-2H]- 270.03300 149.7
[M]+ 249.05778 146.7
[M]- 249.05888 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.