CID 511892

Phenyl 6-chloro-6-deoxy-beta-d-glucopyranoside

Structural Information

Molecular Formula
C12H15ClO5
SMILES
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CCl)O)O)O
InChI
InChI=1S/C12H15ClO5/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-12,14-16H,6H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
BRJPYYRBSYQLEC-RMPHRYRLSA-N
Compound name
(2S,3S,4S,5R,6S)-2-(chloromethyl)-6-phenoxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

274.0608 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06808 157.0
[M+Na]+ 297.05002 164.2
[M-H]- 273.05352 160.5
[M+NH4]+ 292.09462 171.0
[M+K]+ 313.02396 161.1
[M+H-H2O]+ 257.05806 151.6
[M+HCOO]- 319.05900 168.8
[M+CH3COO]- 333.07465 188.9
[M+Na-2H]- 295.03547 159.7
[M]+ 274.06025 157.3
[M]- 274.06135 157.3
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