CID 9573942

Einecs 239-661-7

Structural Information

Molecular Formula
C8H15NO9S2
SMILES
C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+
InChIKey
UBTOEGCOMHAXGV-YCRREMRBSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

66
Patents

333.01883 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02611 168.6
[M+Na]+ 356.00805 171.5
[M+NH4]+ 351.05265 170.6
[M+K]+ 371.98199 169.9
[M-H]- 332.01155 164.8
[M+Na-2H]- 353.99350 165.0
[M]+ 333.01828 168.0
[M]- 333.01938 168.0
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.