CID 254145

Dibenzo[b,e]oxepine-6,11-dione

Structural Information

Molecular Formula

C₁₄H₈O₃

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3OC2=O

InChI

InChI=1S/C14H8O3/c15-13-9-5-1-2-6-10(9)14(16)17-12-8-4-3-7-11(12)13/h1-8H

InChIKey

YOKBSFKAGIUKJN-UHFFFAOYSA-N

Compound name

benzo[c][1]benzoxepine-6,11-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 3
Patents: 224.04735 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]+	225.054626	141.0
[M+Na]+	247.036568	152.1
[M-H]-	223.040074	149.8
[M+NH4]+	242.081173	159.6
[M+K]+	263.010508	153.6
[M+H-H2O]+	207.044610	137.2
[M+HCOO]-	269.045551	164.6
[M+CH3COO]-	283.061201	155.8
[M+Na-2H]-	245.022016	152.1
[M]+	224.04680142	143.2
[M]-	224.04789858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe