CID 455042

4-amino-5-fluoro-1-[(2r,4r)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C8H10FN3O3S
SMILES
C1[C@@H](S[C@@H](O1)CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-15-6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6-/m1/s1
InChIKey
PANPMNGUWWTDHB-PHDIDXHHSA-N
Compound name
4-amino-5-fluoro-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

45
Patents

247.0427 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.04998 149.0
[M+Na]+ 270.03192 159.0
[M-H]- 246.03542 151.7
[M+NH4]+ 265.07652 164.0
[M+K]+ 286.00586 155.9
[M+H-H2O]+ 230.03996 141.4
[M+HCOO]- 292.04090 163.5
[M+CH3COO]- 306.05655 188.6
[M+Na-2H]- 268.01737 149.1
[M]+ 247.04215 148.5
[M]- 247.04325 148.5
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.