CID 467444

Chembl330735

Structural Information

Molecular Formula

C₁₄H₁₃NO₂

SMILES

CCC1C(=O)C2=CC=CN2C3=CC=CC=C3O1

InChI

InChI=1S/C14H13NO2/c1-2-12-14(16)11-7-5-9-15(11)10-6-3-4-8-13(10)17-12/h3-9,12H,2H2,1H3

InChIKey

LNOPTPVUFDCREE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 227.09464 Da
Monoisotopic Mass: 3.1
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]+	228.101916	146.8
[M+Na]+	250.083858	155.7
[M-H]-	226.087364	153.3
[M+NH4]+	245.128463	165.6
[M+K]+	266.057798	156.0
[M+H-H2O]+	210.091900	141.6
[M+HCOO]-	272.092841	166.6
[M+CH3COO]-	286.108491	160.0
[M+Na-2H]-	248.069306	153.0
[M]+	227.09409142	146.6
[M]-	227.09518858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe