CID 13000266

3158-91-6

Structural Information

Molecular Formula

C₁₃H₈ClNO₂

SMILES

C1=CC=C2C(=C1)NC(=O)C3=C(O2)C=CC(=C3)Cl

InChI

InChI=1S/C13H8ClNO2/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)

InChIKey

ZAGINEPNYIZLLO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 245.02435 Da
Monoisotopic Mass: 3.0
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]+	246.03163	149.3
[M+Na]+	268.01357	163.6
[M+NH4]+	263.05817	158.0
[M+K]+	283.98751	157.3
[M-H]-	244.01707	153.1
[M+Na-2H]-	265.99902	155.6
[M]+	245.02380	152.9
[M]-	245.02490	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe