CID 453191

Cl-me-ph-pyran

Structural Information

Molecular Formula
C13H17ClO6
SMILES
C1=CC=C(C(=C1)CCl)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H17ClO6/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-13,15-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKey
BWIHMLIDOLJQJX-LBELIVKGSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[2-(chloromethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.07138 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07866 164.1
[M+Na]+ 327.06060 171.2
[M-H]- 303.06410 166.5
[M+NH4]+ 322.10520 176.4
[M+K]+ 343.03454 167.8
[M+H-H2O]+ 287.06864 158.8
[M+HCOO]- 349.06958 174.3
[M+CH3COO]- 363.08523 193.4
[M+Na-2H]- 325.04605 165.3
[M]+ 304.07083 164.9
[M]- 304.07193 164.9
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

No patent data available for this compound.