CID 325268

7-chlorodibenzo(b,f)(1,4)oxazepine

Structural Information

Molecular Formula

C₁₃H₈ClNO

SMILES

C1=CC=C2C(=C1)C=NC3=C(O2)C=C(C=C3)Cl

InChI

InChI=1S/C13H8ClNO/c14-10-5-6-11-13(7-10)16-12-4-2-1-3-9(12)8-15-11/h1-8H

InChIKey

AZSAEPBUDAXVHB-UHFFFAOYSA-N

Compound name

2-chlorobenzo[b][1,4]benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 229.02943 Da
Monoisotopic Mass: 3.3
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]+	230.03671	143.1
[M+Na]+	252.01865	154.1
[M-H]-	228.02215	149.3
[M+NH4]+	247.06325	161.0
[M+K]+	267.99259	153.6
[M+H-H2O]+	212.02669	137.6
[M+HCOO]-	274.02763	159.4
[M+CH3COO]-	288.04328	156.6
[M+Na-2H]-	250.00410	153.9
[M]+	229.02888	144.3
[M]-	229.02998	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe