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

2
References

0
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 164.1
[M+Na]+ 356.00805 167.4
[M-H]- 332.01155 161.4
[M+NH4]+ 351.05265 173.3
[M+K]+ 371.98199 165.0
[M+H-H2O]+ 316.01609 158.4
[M+HCOO]- 378.01703 167.4
[M+CH3COO]- 392.03268 196.8
[M+Na-2H]- 353.99350 164.9
[M]+ 333.01828 165.5
[M]- 333.01938 165.5
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.