CID 95199

63216-89-7

Structural Information

Molecular Formula

C₂₂H₁₃NO₂

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=CC(=N3)C4C(=O)C5=CC=CC=C5C4=O

InChI

InChI=1S/C22H13NO2/c24-21-16-7-3-4-8-17(16)22(25)20(21)19-12-10-15-14-6-2-1-5-13(14)9-11-18(15)23-19/h1-12,20H

InChIKey

WPKTWXFYOAVLHB-UHFFFAOYSA-N

Compound name

2-benzo[f]quinolin-3-ylindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 334
Patents: 323.09464 Da
Monoisotopic Mass: 4.6
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]+	324.101916	175.2
[M+Na]+	346.083858	186.8
[M-H]-	322.087364	184.3
[M+NH4]+	341.128463	192.7
[M+K]+	362.057798	179.1
[M+H-H2O]+	306.091900	165.9
[M+HCOO]-	368.092841	195.8
[M+CH3COO]-	382.108491	187.4
[M+Na-2H]-	344.069306	180.7
[M]+	323.09409142	177.4
[M]-	323.09518858	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe