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
6
Annotation Hits

116
References

1183
Patents

196.04054 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.047816 141.8
[M+Na]+ 219.029758 145.7
[M-H]- 195.033264 136.2
[M+NH4]+ 214.074363 158.0
[M+K]+ 235.003698 144.4
[M+H-H2O]+ 179.037800 137.0
[M+HCOO]- 241.038741 151.1
[M+CH3COO]- 255.054391 173.8
[M+Na-2H]- 217.015206 138.9
[M]+ 196.03999142 141.4
[M]- 196.04108858 141.4
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