CID 21495562

Chembl1269392

Structural Information

Molecular Formula

C₁₂H₁₀O₅

SMILES

C1=CC(=C(C=C1OC2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C12H10O5/c13-9-3-1-7(5-11(9)15)17-8-2-4-10(14)12(16)6-8/h1-6,13-16H

InChIKey

OEJQEJBKJINOFJ-UHFFFAOYSA-N

Compound name

4-(3,4-dihydroxyphenoxy)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 234.05283 Da
Monoisotopic Mass: 2.0
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]+	235.060106	147.2
[M+Na]+	257.042048	156.2
[M-H]-	233.045554	149.9
[M+NH4]+	252.086653	162.6
[M+K]+	273.015988	152.5
[M+H-H2O]+	217.050090	141.1
[M+HCOO]-	279.051031	167.2
[M+CH3COO]-	293.066681	181.7
[M+Na-2H]-	255.027496	151.7
[M]+	234.05228142	147.1
[M]-	234.05337858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe