CID 71438153

Dtxsid201180617

Structural Information

Molecular Formula

C₁₇H₁₂O₅

SMILES

C1=CC(=CC=C1C2C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O

InChI

InChI=1S/C17H12O5/c18-11-5-1-9(2-6-11)13-15(20)14(17(22)16(13)21)10-3-7-12(19)8-4-10/h1-8,13,18-19,22H

InChIKey

DIFAFZFNMSLGGN-UHFFFAOYSA-N

Compound name

4-hydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 296.06848 Da
Monoisotopic Mass: 2.4
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]+	297.075756	163.6
[M+Na]+	319.057698	173.2
[M-H]-	295.061204	171.1
[M+NH4]+	314.102303	178.9
[M+K]+	335.031638	168.0
[M+H-H2O]+	279.065740	157.0
[M+HCOO]-	341.066681	184.4
[M+CH3COO]-	355.082331	196.4
[M+Na-2H]-	317.043146	163.7
[M]+	296.06793142	163.2
[M]-	296.06902858	163.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.