CID 452946

Oxathiolant-(+)-beta

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C9H12N2O4S/c1-5-2-11(9(14)10-8(5)13)6-4-16-7(3-12)15-6/h2,6-7,12H,3-4H2,1H3,(H,10,13,14)/t6-,7+/m1/s1
InChIKey
GCMLYCFXOXELDY-RQJHMYQMSA-N
Compound name
1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

244.05177 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 150.0
[M+Na]+ 267.04099 160.1
[M-H]- 243.04449 153.2
[M+NH4]+ 262.08559 165.0
[M+K]+ 283.01493 156.9
[M+H-H2O]+ 227.04903 143.9
[M+HCOO]- 289.04997 163.7
[M+CH3COO]- 303.06562 183.5
[M+Na-2H]- 265.02644 150.1
[M]+ 244.05122 151.4
[M]- 244.05232 151.4
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