CID 467445

Chembl327869

Structural Information

Molecular Formula

C₁₈H₁₃NO₂

SMILES

C1=CC=C(C=C1)C2C(=O)C3=CC=CN3C4=CC=CC=C4O2

InChI

InChI=1S/C18H13NO2/c20-17-15-10-6-12-19(15)14-9-4-5-11-16(14)21-18(17)13-7-2-1-3-8-13/h1-12,18H

InChIKey

QZTKUZOCHYJNES-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 275.09464 Da
Monoisotopic Mass: 3.9
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]+	276.101916	161.7
[M+Na]+	298.083858	170.5
[M-H]-	274.087364	171.2
[M+NH4]+	293.128463	178.1
[M+K]+	314.057798	169.5
[M+H-H2O]+	258.091900	155.6
[M+HCOO]-	320.092841	181.6
[M+CH3COO]-	334.108491	174.1
[M+Na-2H]-	296.069306	167.6
[M]+	275.09409142	160.4
[M]-	275.09518858	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe