CID 12444643

6-o-benzoylhexopyranose

Structural Information

Molecular Formula

C₁₃H₁₆O₇

SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)O)O)O)O

InChI

InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2

InChIKey

MRDRXKCKIMVUHN-UHFFFAOYSA-N

Compound name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 284.0896 Da
Monoisotopic Mass: -0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	285.09688	161.7
[M+Na]+	307.07882	170.9
[M+NH4]+	302.12342	166.2
[M+K]+	323.05276	169.0
[M-H]-	283.08232	162.6
[M+Na-2H]-	305.06427	163.5
[M]+	284.08905	162.7
[M]-	284.09015	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe