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

52
Patents

284.0896 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.096876 160.7
[M+Na]+ 307.078818 166.0
[M-H]- 283.082324 162.8
[M+NH4]+ 302.123423 172.3
[M+K]+ 323.052758 164.9
[M+H-H2O]+ 267.086860 154.0
[M+HCOO]- 329.087801 174.6
[M+CH3COO]- 343.103451 190.4
[M+Na-2H]- 305.064266 161.8
[M]+ 284.08905142 158.9
[M]- 284.09014858 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