CID 45479352

Phenoxy radical vi

Structural Information

Molecular Formula

C₁₅H₁₂O₆

SMILES

C1=CC(=CC=C1C(C2C(=O)C3=C(O2)C=C(C=C3)O)OO)O

InChI

InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)14(21-19)15-13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H

InChIKey

WNOROHFPPLKOAH-UHFFFAOYSA-N

Compound name

2-[hydroperoxy-(4-hydroxyphenyl)methyl]-6-hydroxy-1-benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 288.0634 Da
Monoisotopic Mass: 1.7
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]+	289.070676	159.8
[M+Na]+	311.052618	167.9
[M-H]-	287.056124	165.1
[M+NH4]+	306.097223	174.8
[M+K]+	327.026558	165.7
[M+H-H2O]+	271.060660	153.9
[M+HCOO]-	333.061601	177.8
[M+CH3COO]-	347.077251	193.6
[M+Na-2H]-	309.038066	162.9
[M]+	288.06285142	161.5
[M]-	288.06394858	161.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.