CID 13378660

Liqmkbizdzhrdk-uhfffaoysa-n

Structural Information

Molecular Formula

C₁₆H₁₀O₃

SMILES

C1C2=C(C(=O)C3=CC=CC=C3O1)OC4=CC=CC=C24

InChI

InChI=1S/C16H10O3/c17-15-11-6-2-3-7-13(11)18-9-12-10-5-1-4-8-14(10)19-16(12)15/h1-8H,9H2

InChIKey

LIQMKBIZDZHRDK-UHFFFAOYSA-N

Compound name

12H-[1]benzofuro[3,2-c][1]benzoxepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.06299 Da
Monoisotopic Mass: 3.6
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]+	251.070266	149.8
[M+Na]+	273.052208	160.5
[M-H]-	249.055714	159.9
[M+NH4]+	268.096813	168.7
[M+K]+	289.026148	161.1
[M+H-H2O]+	233.060250	146.6
[M+HCOO]-	295.061191	170.7
[M+CH3COO]-	309.076841	164.0
[M+Na-2H]-	271.037656	159.2
[M]+	250.06244142	152.1
[M]-	250.06353858	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.