CID 488963

[(2s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
CCCC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N
InChI
InChI=1S/C12H17N3O4S/c1-2-3-10(16)18-6-11-19-9(7-20-11)15-5-4-8(13)14-12(15)17/h4-5,9,11H,2-3,6-7H2,1H3,(H2,13,14,17)/t9-,11+/m1/s1
InChIKey
BOBDOFSSPAYFSX-KOLCDFICSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.09396 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.101236 166.7
[M+Na]+ 322.083178 174.2
[M-H]- 298.086684 171.3
[M+NH4]+ 317.127783 179.8
[M+K]+ 338.057118 172.2
[M+H-H2O]+ 282.091220 158.9
[M+HCOO]- 344.092161 181.8
[M+CH3COO]- 358.107811 200.6
[M+Na-2H]- 320.068626 165.6
[M]+ 299.09341142 170.0
[M]- 299.09450858 170.0
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.