CID 78259

Dibenz[b,e]oxepin-11(6h)-one

Structural Information

Molecular Formula

C₁₄H₁₀O₂

SMILES

C1C2=CC=CC=C2C(=O)C3=CC=CC=C3O1

InChI

InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2

InChIKey

YUSHFLBKQQILNV-UHFFFAOYSA-N

Compound name

6H-benzo[c][1]benzoxepin-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 242
Patents: 210.06808 Da
Monoisotopic Mass: 2.9
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]+	211.07536	139.5
[M+Na]+	233.05730	147.6
[M-H]-	209.06080	147.1
[M+NH4]+	228.10190	158.2
[M+K]+	249.03124	148.7
[M+H-H2O]+	193.06534	135.5
[M+HCOO]-	255.06628	160.0
[M+CH3COO]-	269.08193	153.0
[M+Na-2H]-	231.04275	149.4
[M]+	210.06753	137.9
[M]-	210.06863	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe