CID 71311133

5-chloroacetoxy-2-benzyloxyisosorbide

Structural Information

Molecular Formula
C15H17ClO5
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)CCl)OCC3=CC=CC=C3
InChI
InChI=1S/C15H17ClO5/c16-6-13(17)21-12-9-20-14-11(8-19-15(12)14)18-7-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2/t11-,12+,14+,15+/m0/s1
InChIKey
YLHIRNODFBHYME-CTHBEMJXSA-N
Compound name
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

312.07645 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08373 166.6
[M+Na]+ 335.06567 177.1
[M+NH4]+ 330.11027 174.3
[M+K]+ 351.03961 175.5
[M-H]- 311.06917 171.1
[M+Na-2H]- 333.05112 169.0
[M]+ 312.07590 169.4
[M]- 312.07700 169.4
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

patents stripe