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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07068 159.8
[M+Na]+ 311.05262 167.9
[M-H]- 287.05612 165.1
[M+NH4]+ 306.09722 174.8
[M+K]+ 327.02656 165.7
[M+H-H2O]+ 271.06066 153.9
[M+HCOO]- 333.06160 177.8
[M+CH3COO]- 347.07725 193.6
[M+Na-2H]- 309.03807 162.9
[M]+ 288.06285 161.5
[M]- 288.06395 161.5
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.