CID 88527

5-thio-d-glucose

Structural Information

Molecular Formula
C6H12O5S
SMILES
C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)S)O
InChI
InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
InChIKey
IJJLRUSZMLMXCN-SLPGGIOYSA-N
Compound name
(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

116
References

1217
Patents

196.04054 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04782 141.7
[M+Na]+ 219.02976 146.4
[M+NH4]+ 214.07436 146.1
[M+K]+ 235.00370 144.7
[M-H]- 195.03326 136.4
[M+Na-2H]- 217.01521 139.6
[M]+ 196.03999 140.6
[M]- 196.04109 140.6
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