CID 482699

Chembl151336

Structural Information

Molecular Formula

C₁₄H₁₀O₃

SMILES

C1=CC=C2C(=C1)C=C(O2)C3(C=CC(=O)C=C3)O

InChI

InChI=1S/C14H10O3/c15-11-5-7-14(16,8-6-11)13-9-10-3-1-2-4-12(10)17-13/h1-9,16H

InChIKey

RQQOIJGYQDNYRG-UHFFFAOYSA-N

Compound name

4-(1-benzofuran-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 226.06299 Da
Monoisotopic Mass: 1.9
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]+	227.07027	145.6
[M+Na]+	249.05221	156.5
[M-H]-	225.05571	153.9
[M+NH4]+	244.09681	166.8
[M+K]+	265.02615	153.4
[M+H-H2O]+	209.06025	139.9
[M+HCOO]-	271.06119	169.2
[M+CH3COO]-	285.07684	160.2
[M+Na-2H]-	247.03766	154.2
[M]+	226.06244	147.9
[M]-	226.06354	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe