CID 496603

Nsc694923

Structural Information

Molecular Formula
C12H16N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CSC(=O)C)O
InChI
InChI=1S/C12H16N2O5S/c1-6-4-14(12(18)13-11(6)17)10-3-8(16)9(19-10)5-20-7(2)15/h4,8-10,16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1
InChIKey
OCRFQXKQJGQARP-IVZWLZJFSA-N
Compound name
S-[[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

300.078 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08528 165.3
[M+Na]+ 323.06722 174.6
[M-H]- 299.07072 168.5
[M+NH4]+ 318.11182 178.0
[M+K]+ 339.04116 171.3
[M+H-H2O]+ 283.07526 159.0
[M+HCOO]- 345.07620 177.3
[M+CH3COO]- 359.09185 195.7
[M+Na-2H]- 321.05267 162.6
[M]+ 300.07745 168.3
[M]- 300.07855 168.3
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