CID 511908

P-chlorophenyl 6-chloro-6-deoxy-.beta.-d-glucopyranoside

Structural Information

Molecular Formula
C12H14Cl2O5
SMILES
C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CCl)O)O)O)Cl
InChI
InChI=1S/C12H14Cl2O5/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-12,15-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
LRWIMERDLSHSJJ-RMPHRYRLSA-N
Compound name
(2S,3S,4S,5R,6S)-2-(chloromethyl)-6-(4-chlorophenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.02182 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02910 161.5
[M+Na]+ 331.01104 170.0
[M-H]- 307.01454 164.7
[M+NH4]+ 326.05564 175.0
[M+K]+ 346.98498 165.8
[M+H-H2O]+ 291.01908 157.3
[M+HCOO]- 353.02002 168.4
[M+CH3COO]- 367.03567 194.7
[M+Na-2H]- 328.99649 163.0
[M]+ 308.02127 163.5
[M]- 308.02237 163.5
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

No patent data available for this compound.