CID 78259

4504-87-4

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: 239
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	143.3
[M+Na]+	233.05730	157.1
[M+NH4]+	228.10190	152.7
[M+K]+	249.03124	150.7
[M-H]-	209.06080	148.3
[M+Na-2H]-	231.04275	150.5
[M]+	210.06753	146.9
[M]-	210.06863	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe