CID 467446

Chembl94074

Structural Information

Molecular Formula

C₂₂H₁₅NO₂

SMILES

C1=CC=C2C=C(C=CC2=C1)C3C(=O)C4=CC=CN4C5=CC=CC=C5O3

InChI

InChI=1S/C22H15NO2/c24-21-19-9-5-13-23(19)18-8-3-4-10-20(18)25-22(21)17-12-11-15-6-1-2-7-16(15)14-17/h1-14,22H

InChIKey

WZFSCKDQAOWZJL-UHFFFAOYSA-N

Compound name

6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 325.1103 Da
Monoisotopic Mass: 5.2
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]+	326.11758	177.0
[M+Na]+	348.09952	187.5
[M-H]-	324.10302	187.8
[M+NH4]+	343.14412	192.6
[M+K]+	364.07346	184.9
[M+H-H2O]+	308.10756	170.6
[M+HCOO]-	370.10850	196.4
[M+CH3COO]-	384.12415	188.9
[M+Na-2H]-	346.08497	183.2
[M]+	325.10975	177.4
[M]-	325.11085	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe