CID 126768

1-[(2r,5s)-2-(hydroxymethyl-1,3-oxathiolan-5-yl]-5-fluoropyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C8H9FN2O4S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=C(C(=O)NC2=O)F
InChI
InChI=1S/C8H9FN2O4S/c9-4-1-11(8(14)10-7(4)13)5-3-16-6(2-12)15-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6+/m0/s1
InChIKey
KOGYOPLNKQJQFM-NTSWFWBYSA-N
Compound name
5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

248.0267 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03398 147.6
[M+Na]+ 271.01592 158.1
[M-H]- 247.01942 149.5
[M+NH4]+ 266.06052 162.3
[M+K]+ 286.98986 154.7
[M+H-H2O]+ 231.02396 140.6
[M+HCOO]- 293.02490 160.6
[M+CH3COO]- 307.04055 183.2
[M+Na-2H]- 269.00137 147.7
[M]+ 248.02615 147.6
[M]- 248.02725 147.6
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

patents stripe