CID 169437971

158629-13-1

Structural Information

Molecular Formula
C12H15N3O5S
SMILES
CC(=O)NC1=NC(=O)N(C=C1)[C@@H]2CS[C@@H](O2)COC(=O)C
InChI
InChI=1S/C12H15N3O5S/c1-7(16)13-9-3-4-15(12(18)14-9)10-6-21-11(20-10)5-19-8(2)17/h3-4,10-11H,5-6H2,1-2H3,(H,13,14,16,18)/t10-,11+/m0/s1
InChIKey
WTTHNEBZNGXQNW-WDEREUQCSA-N
Compound name
[(2R,5S)-5-(4-acetamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.07324 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08052 168.8
[M+Na]+ 336.06246 176.0
[M-H]- 312.06596 174.0
[M+NH4]+ 331.10706 181.3
[M+K]+ 352.03640 174.9
[M+H-H2O]+ 296.07050 161.1
[M+HCOO]- 358.07144 183.8
[M+CH3COO]- 372.08709 203.0
[M+Na-2H]- 334.04791 167.9
[M]+ 313.07269 173.1
[M]- 313.07379 173.1
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.