CID 97308

85117-87-9

Structural Information

Molecular Formula

C₁₆H₁₆O₉

SMILES

CC(=O)OCC(=O)C1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H16O9/c1-8(17)22-7-13(21)12-5-14(23-9(2)18)16(25-11(4)20)15(6-12)24-10(3)19/h5-6H,7H2,1-4H3

InChIKey

YBPOUYKRSJRDEC-UHFFFAOYSA-N

Compound name

[2-oxo-2-(3,4,5-triacetyloxyphenyl)ethyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 352.07944 Da
Monoisotopic Mass: 0.8
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]+	353.086716	169.8
[M+Na]+	375.068658	176.4
[M-H]-	351.072164	173.7
[M+NH4]+	370.113263	182.6
[M+K]+	391.042598	178.3
[M+H-H2O]+	335.076700	163.1
[M+HCOO]-	397.077641	190.1
[M+CH3COO]-	411.093291	212.7
[M+Na-2H]-	373.054106	167.7
[M]+	352.07889142	179.7
[M]-	352.07998858	179.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe