CID 61043

Dibenzonyl

Structural Information

Molecular Formula

C₃₄H₁₈O₂

SMILES

C1=CC=C2C(=C1)C3=CC=CC4=C(C=CC(=C43)C2=O)C5=C6C=CC=C7C6=C(C=C5)C(=O)C8=CC=CC=C87

InChI

InChI=1S/C34H18O2/c35-33-27-9-3-1-7-19(27)23-11-5-13-25-21(15-17-29(33)31(23)25)22-16-18-30-32-24(12-6-14-26(22)32)20-8-2-4-10-28(20)34(30)36/h1-18H

InChIKey

FEQOTXWZPMPKGW-UHFFFAOYSA-N

Compound name

4-(7-oxobenzo[a]phenalen-4-yl)benzo[a]phenalen-7-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 77
Patents: 458.13068 Da
Monoisotopic Mass: 8.3
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]+	459.137956	211.0
[M+Na]+	481.119898	219.6
[M-H]-	457.123404	220.4
[M+NH4]+	476.164503	223.5
[M+K]+	497.093838	210.3
[M+H-H2O]+	441.127940	195.2
[M+HCOO]-	503.128881	223.0
[M+CH3COO]-	517.144531	218.3
[M+Na-2H]-	479.105346	217.4
[M]+	458.13013142	212.3
[M]-	458.13122858	212.3

Literature stripe

literature stripe

Patent stripe

patents stripe