CID 3077177

Brn 5442630

Structural Information

Molecular Formula

C₁₄H₁₄O₆

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C(O2)CC(=O)OOC

InChI

InChI=1S/C14H14O6/c1-17-10-5-3-9(4-6-10)12-7-11(15)13(19-12)8-14(16)20-18-2/h3-7,13H,8H2,1-2H3

InChIKey

HICFOHIAVYCOJU-UHFFFAOYSA-N

Compound name

methyl 2-[5-(4-methoxyphenyl)-3-oxofuran-2-yl]ethaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.07904 Da
Monoisotopic Mass: 1.6
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]+	279.086316	158.0
[M+Na]+	301.068258	166.1
[M-H]-	277.071764	166.0
[M+NH4]+	296.112863	174.5
[M+K]+	317.042198	166.4
[M+H-H2O]+	261.076300	151.5
[M+HCOO]-	323.077241	181.5
[M+CH3COO]-	337.092891	196.9
[M+Na-2H]-	299.053706	160.7
[M]+	278.07849142	164.8
[M]-	278.07958858	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.