CID 5146300

2,4,6-trihydroxybenzoylmethyl benzoate

Structural Information

Molecular Formula
C15H12O6
SMILES
C1=CC=C(C=C1)C(=O)OCC(=O)C2=C(C=C(C=C2O)O)O
InChI
InChI=1S/C15H12O6/c16-10-6-11(17)14(12(18)7-10)13(19)8-21-15(20)9-4-2-1-3-5-9/h1-7,16-18H,8H2
InChIKey
RJDUTONJXJJEBT-UHFFFAOYSA-N
Compound name
[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07068 161.1
[M+Na]+ 311.05262 168.1
[M-H]- 287.05612 164.4
[M+NH4]+ 306.09722 174.3
[M+K]+ 327.02656 165.2
[M+H-H2O]+ 271.06066 154.0
[M+HCOO]- 333.06160 180.2
[M+CH3COO]- 347.07725 193.6
[M+Na-2H]- 309.03807 162.9
[M]+ 288.06285 162.1
[M]- 288.06395 162.1
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

No patent data available for this compound.