CID 3053653

1,6-dithiodulcitol

Structural Information

Molecular Formula
C6H14O4S2
SMILES
C([C@H]([C@@H]([C@@H]([C@H](CS)O)O)O)O)S
InChI
InChI=1S/C6H14O4S2/c7-3(1-11)5(9)6(10)4(8)2-12/h3-12H,1-2H2/t3-,4+,5+,6-
InChIKey
YBSRMLHVSWKSTA-GUCUJZIJSA-N
Compound name
(2S,3R,4S,5R)-1,6-bis(sulfanyl)hexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.03336 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04064 144.1
[M+Na]+ 237.02258 147.1
[M-H]- 213.02608 137.9
[M+NH4]+ 232.06718 159.6
[M+K]+ 252.99652 144.1
[M+H-H2O]+ 197.03062 139.1
[M+HCOO]- 259.03156 146.9
[M+CH3COO]- 273.04721 177.5
[M+Na-2H]- 235.00803 139.7
[M]+ 214.03281 143.6
[M]- 214.03391 143.6
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.