CID 53785676

1-thiosorbitol

Structural Information

Molecular Formula
C6H14O5S
SMILES
C([C@H]([C@H]([C@@H]([C@H](CS)O)O)O)O)O
InChI
InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey
DYIOSHGVFJTOAR-JGWLITMVSA-N
Compound name
(2R,3R,4S,5R)-6-sulfanylhexane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4864
Patents

198.0562 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.063476 143.2
[M+Na]+ 221.045418 146.4
[M-H]- 197.048924 136.1
[M+NH4]+ 216.090023 158.7
[M+K]+ 237.019358 144.8
[M+H-H2O]+ 181.053460 138.5
[M+HCOO]- 243.054401 150.8
[M+CH3COO]- 257.070051 172.5
[M+Na-2H]- 219.030866 139.9
[M]+ 198.05565142 141.6
[M]- 198.05674858 141.6
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