CID 395553

65543-72-8

Structural Information

Molecular Formula

C₁₆H₁₀O₅

SMILES

C1=CC=C2C(=C1)C(OC2=O)OC3C4=CC=CC=C4C(=O)O3

InChI

InChI=1S/C16H10O5/c17-13-9-5-1-3-7-11(9)15(19-13)21-16-12-8-4-2-6-10(12)14(18)20-16/h1-8,15-16H

InChIKey

LTOWYDKNFDNQTL-UHFFFAOYSA-N

Compound name

3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 282.05283 Da
Monoisotopic Mass: 2.3
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]+	283.06011	157.3
[M+Na]+	305.04205	167.6
[M-H]-	281.04555	168.2
[M+NH4]+	300.08665	176.2
[M+K]+	321.01599	166.4
[M+H-H2O]+	265.05009	152.6
[M+HCOO]-	327.05103	178.8
[M+CH3COO]-	341.06668	171.5
[M+Na-2H]-	303.02750	161.8
[M]+	282.05228	162.1
[M]-	282.05338	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe