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

0
References

2
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

patents stripe