CID 90476967

88104-27-2

Structural Information

Molecular Formula
C6H12O4S
SMILES
CS[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O
InChI
InChI=1S/C6H12O4S/c1-11-6-5(9)4(8)3(7)2-10-6/h3-9H,2H2,1H3/t3-,4-,5+,6-/m0/s1
InChIKey
MPRZBJBAUHTOSF-AZGQCCRYSA-N
Compound name
(2S,3R,4S,5S)-2-methylsulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.04562 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052896 135.0
[M+Na]+ 203.034838 141.7
[M-H]- 179.038344 135.4
[M+NH4]+ 198.079443 152.5
[M+K]+ 219.008778 140.3
[M+H-H2O]+ 163.042880 130.6
[M+HCOO]- 225.043821 146.4
[M+CH3COO]- 239.059471 171.4
[M+Na-2H]- 201.020286 136.4
[M]+ 180.04507142 133.7
[M]- 180.04616858 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.