CID 453952

2cl-5me-pboa-6one

Structural Information

Molecular Formula

C₁₃H₉ClN₂O₂

SMILES

CN1C2=C(N=C(C=C2)Cl)OC3=CC=CC=C3C1=O

InChI

InChI=1S/C13H9ClN2O2/c1-16-9-6-7-11(14)15-12(9)18-10-5-3-2-4-8(10)13(16)17/h2-7H,1H3

InChIKey

JEMIRYVCXGWHLP-UHFFFAOYSA-N

Compound name

2-chloro-5-methylpyrido[2,3-b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.03525 Da
Monoisotopic Mass: 2.8
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]+	261.04253	151.7
[M+Na]+	283.02447	163.6
[M-H]-	259.02797	156.8
[M+NH4]+	278.06907	167.4
[M+K]+	298.99841	163.4
[M+H-H2O]+	243.03251	144.5
[M+HCOO]-	305.03345	165.6
[M+CH3COO]-	319.04910	164.4
[M+Na-2H]-	281.00992	160.0
[M]+	260.03470	153.3
[M]-	260.03580	153.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.