CID 20357939

Schembl11577520

Structural Information

Molecular Formula

C₂₀H₁₄O₅

SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C20H14O5/c21-14-8-5-12(6-9-14)20(13-7-10-17(22)18(23)11-13)16-4-2-1-3-15(16)19(24)25-20/h1-11,21-23H

InChIKey

WBBREASDJJGPGN-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 334.08414 Da
Monoisotopic Mass: 3.5
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]+	335.091416	175.2
[M+Na]+	357.073358	185.0
[M-H]-	333.076864	184.2
[M+NH4]+	352.117963	190.3
[M+K]+	373.047298	180.5
[M+H-H2O]+	317.081400	168.2
[M+HCOO]-	379.082341	193.6
[M+CH3COO]-	393.097991	186.8
[M+Na-2H]-	355.058806	179.1
[M]+	334.08359142	176.1
[M]-	334.08468858	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe