CID 445564

4-thio-beta-d-glucopyranose

Structural Information

Molecular Formula
C6H12O5S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O
InChI
InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChIKey
KGSURTOFVLAWDC-QZABAPFNSA-N
Compound name
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

196.04054 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04782 138.1
[M+Na]+ 219.02976 144.9
[M-H]- 195.03326 137.2
[M+NH4]+ 214.07436 154.3
[M+K]+ 235.00370 143.2
[M+H-H2O]+ 179.03780 133.8
[M+HCOO]- 241.03874 148.0
[M+CH3COO]- 255.05439 172.8
[M+Na-2H]- 217.01521 138.6
[M]+ 196.03999 136.8
[M]- 196.04109 136.8
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