CID 854939

Brn 4512528

Structural Information

Molecular Formula

C₁₆H₁₂O₅

SMILES

COC1=CC(=C(C=C1)O)C2(C(=O)C3=CC=CC=C3C2=O)O

InChI

InChI=1S/C16H12O5/c1-21-9-6-7-13(17)12(8-9)16(20)14(18)10-4-2-3-5-11(10)15(16)19/h2-8,17,20H,1H3

InChIKey

YBVSRMICQGBHNO-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(2-hydroxy-5-methoxyphenyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 284.06848 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]+	285.075756	159.9
[M+Na]+	307.057698	170.7
[M-H]-	283.061204	166.5
[M+NH4]+	302.102303	179.6
[M+K]+	323.031638	166.5
[M+H-H2O]+	267.065740	154.5
[M+HCOO]-	329.066681	181.1
[M+CH3COO]-	343.082331	195.5
[M+Na-2H]-	305.043146	163.8
[M]+	284.06793142	162.4
[M]-	284.06902858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.