CID 71311133

5-chloroacetyl-2-benzylisosorbide

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 170.6
[M+Na]+ 335.06567 177.3
[M-H]- 311.06917 178.9
[M+NH4]+ 330.11027 187.6
[M+K]+ 351.03961 176.1
[M+H-H2O]+ 295.07371 165.9
[M+HCOO]- 357.07465 185.2
[M+CH3COO]- 371.09030 199.7
[M+Na-2H]- 333.05112 171.6
[M]+ 312.07590 175.9
[M]- 312.07700 175.9
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