CID 453954

2cl-5pr-pboa-6one

Structural Information

Molecular Formula

C₁₅H₁₃ClN₂O₂

SMILES

CCCN1C2=C(N=C(C=C2)Cl)OC3=CC=CC=C3C1=O

InChI

InChI=1S/C15H13ClN2O2/c1-2-9-18-11-7-8-13(16)17-14(11)20-12-6-4-3-5-10(12)15(18)19/h3-8H,2,9H2,1H3

InChIKey

IKARPARVOYZNHF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 288.06656 Da
Monoisotopic Mass: 3.7
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]+	289.073836	160.9
[M+Na]+	311.055778	171.9
[M-H]-	287.059284	165.6
[M+NH4]+	306.100383	175.4
[M+K]+	327.029718	171.3
[M+H-H2O]+	271.063820	153.2
[M+HCOO]-	333.064761	174.1
[M+CH3COO]-	347.080411	172.7
[M+Na-2H]-	309.041226	168.1
[M]+	288.06601142	163.0
[M]-	288.06710858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.