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

48
Patents

284.0896 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09688 160.7
[M+Na]+ 307.07882 166.0
[M-H]- 283.08232 162.8
[M+NH4]+ 302.12342 172.3
[M+K]+ 323.05276 164.9
[M+H-H2O]+ 267.08686 154.0
[M+HCOO]- 329.08780 174.6
[M+CH3COO]- 343.10345 190.4
[M+Na-2H]- 305.06427 161.8
[M]+ 284.08905 158.9
[M]- 284.09015 158.9
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