CID 3012253

169557-05-5

Structural Information

Molecular Formula
C9H11ClN2O4S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=S)Cl)CO)O
InChI
InChI=1S/C9H11ClN2O4S/c10-4-2-12(9(17)11-8(4)15)7-1-5(14)6(3-13)16-7/h2,5-7,13-14H,1,3H2,(H,11,15,17)/t5-,6+,7+/m0/s1
InChIKey
ISLWBUZNVDUFKL-RRKCRQDMSA-N
Compound name
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.01282 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.02010 156.3
[M+Na]+ 301.00204 167.1
[M-H]- 277.00554 158.4
[M+NH4]+ 296.04664 170.2
[M+K]+ 316.97598 161.7
[M+H-H2O]+ 261.01008 151.3
[M+HCOO]- 323.01102 163.7
[M+CH3COO]- 337.02667 186.4
[M+Na-2H]- 298.98749 154.9
[M]+ 278.01227 158.0
[M]- 278.01337 158.0
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

No patent data available for this compound.