CID 462170

143491-58-1

Structural Information

Molecular Formula
C12H16FN3O4S
SMILES
CCCC(=O)OC[C@H]1O[C@H](CS1)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C12H16FN3O4S/c1-2-3-9(17)19-5-10-20-8(6-21-10)16-4-7(13)11(14)15-12(16)18/h4,8,10H,2-3,5-6H2,1H3,(H2,14,15,18)/t8-,10+/m1/s1
InChIKey
DQXKOXQEQONOBG-SCZZXKLOSA-N
Compound name
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

317.08456 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09184 169.1
[M+Na]+ 340.07378 177.4
[M-H]- 316.07728 172.6
[M+NH4]+ 335.11838 181.6
[M+K]+ 356.04772 174.9
[M+H-H2O]+ 300.08182 160.5
[M+HCOO]- 362.08276 183.1
[M+CH3COO]- 376.09841 204.6
[M+Na-2H]- 338.05923 166.8
[M]+ 317.08401 171.7
[M]- 317.08511 171.7
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

patents stripe