CID 11588097

Chembl225416

Structural Information

Molecular Formula

C₂₀H₁₆ClNO₂

SMILES

CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C20H16ClNO2/c1-2-20(14-7-5-8-15(21)13-14)19(23)17-10-6-12-22(17)16-9-3-4-11-18(16)24-20/h3-13H,2H2,1H3

InChIKey

KOADPFCSOUEJBY-UHFFFAOYSA-N

Compound name

6-(3-chlorophenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 337.08694 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]+	338.094216	178.9
[M+Na]+	360.076158	190.2
[M-H]-	336.079664	188.3
[M+NH4]+	355.120763	196.1
[M+K]+	376.050098	187.1
[M+H-H2O]+	320.084200	171.8
[M+HCOO]-	382.085141	193.8
[M+CH3COO]-	396.100791	190.7
[M+Na-2H]-	358.061606	183.3
[M]+	337.08639142	180.8
[M]-	337.08748858	180.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.