CID 72374

3158-85-8

Structural Information

Molecular Formula

C₁₃H₉NO₂

SMILES

C1=CC=C2C(=C1)C(=O)NC3=CC=CC=C3O2

InChI

InChI=1S/C13H9NO2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)

InChIKey

OXMPDOZBQGHTGH-UHFFFAOYSA-N

Compound name

5H-benzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 165
Patents: 211.06332 Da
Monoisotopic Mass: 2.4
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]+	212.07060	144.1
[M+Na]+	234.05254	157.3
[M+NH4]+	229.09714	152.5
[M+K]+	250.02648	151.6
[M-H]-	210.05604	147.8
[M+Na-2H]-	232.03799	150.5
[M]+	211.06277	147.2
[M]-	211.06387	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe