CID 209108

2-(3,4,5-trimethoxyphenyl)-1,3-indandione

Structural Information

Molecular Formula

C₁₈H₁₆O₅

SMILES

COC1=CC(=CC(=C1OC)OC)C2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C18H16O5/c1-21-13-8-10(9-14(22-2)18(13)23-3)15-16(19)11-6-4-5-7-12(11)17(15)20/h4-9,15H,1-3H3

InChIKey

HXYXFQRJJLENLX-UHFFFAOYSA-N

Compound name

2-(3,4,5-trimethoxyphenyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 312.09976 Da
Monoisotopic Mass: 2.8
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]+	313.107036	168.1
[M+Na]+	335.088978	178.7
[M-H]-	311.092484	177.0
[M+NH4]+	330.133583	186.2
[M+K]+	351.062918	175.6
[M+H-H2O]+	295.097020	161.4
[M+HCOO]-	357.097961	191.5
[M+CH3COO]-	371.113611	207.8
[M+Na-2H]-	333.074426	169.8
[M]+	312.09921142	174.9
[M]-	312.10030858	174.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe