CID 56841195

1,4:3,6-dianhydro-2-chloro-2-deoxy-d-glucitol

Structural Information

Molecular Formula
C6H9ClO3
SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)Cl)O
InChI
InChI=1S/C6H9ClO3/c7-3-1-9-6-4(8)2-10-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKey
QHRUTSDJBYFWPQ-SLPGGIOYSA-N
Compound name
(3R,3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.02402 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.031296 131.7
[M+Na]+ 187.013238 140.6
[M-H]- 163.016744 136.0
[M+NH4]+ 182.057843 154.6
[M+K]+ 202.987178 139.9
[M+H-H2O]+ 147.021280 129.4
[M+HCOO]- 209.022221 146.6
[M+CH3COO]- 223.037871 171.1
[M+Na-2H]- 184.998686 136.3
[M]+ 164.02347142 132.6
[M]- 164.02456858 132.6
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.