CID 123358

16214-27-0

Structural Information

Molecular Formula

C₉H₆O₂

SMILES

C1C2=CC=CC=C2C(=O)C1=O

InChI

InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2

InChIKey

WFFZGYRTVIPBFN-UHFFFAOYSA-N

Compound name

3H-indene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 120
References: 6050
Patents: 146.03677 Da
Monoisotopic Mass: 0.9
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]+	147.04405	124.7
[M+Na]+	169.02599	135.0
[M-H]-	145.02949	130.0
[M+NH4]+	164.07059	149.3
[M+K]+	184.99993	132.5
[M+H-H2O]+	129.03403	120.2
[M+HCOO]-	191.03497	149.5
[M+CH3COO]-	205.05062	173.6
[M+Na-2H]-	167.01144	131.5
[M]+	146.03622	125.0
[M]-	146.03732	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe