CID 511900

4-chlorophenyl-beta-d-glucopyranoside

Structural Information

Molecular Formula
C12H15ClO6
SMILES
C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Cl
InChI
InChI=1S/C12H15ClO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
VTNZLQTUEWINQW-RMPHRYRLSA-N
Compound name
(2S,3R,4S,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

290.05573 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06301 159.6
[M+Na]+ 313.04495 167.1
[M-H]- 289.04845 162.1
[M+NH4]+ 308.08955 172.4
[M+K]+ 329.01889 164.0
[M+H-H2O]+ 273.05299 154.5
[M+HCOO]- 335.05393 170.1
[M+CH3COO]- 349.06958 190.4
[M+Na-2H]- 311.03040 161.3
[M]+ 290.05518 160.0
[M]- 290.05628 160.0
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