CID 453980

6et-7,9-dime-pboa-5one

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

CCN1C2=C(C=C(C=C2OC3=C(C1=O)C=CC=N3)C)C

InChI

InChI=1S/C16H16N2O2/c1-4-18-14-11(3)8-10(2)9-13(14)20-15-12(16(18)19)6-5-7-17-15/h5-9H,4H2,1-3H3

InChIKey

KBNAVAPRJRYDCX-UHFFFAOYSA-N

Compound name

6-ethyl-7,9-dimethylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.1212 Da
Monoisotopic Mass: 2.9
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]+	269.128476	159.7
[M+Na]+	291.110418	169.8
[M-H]-	267.113924	165.1
[M+NH4]+	286.155023	174.4
[M+K]+	307.084358	170.4
[M+H-H2O]+	251.118460	152.3
[M+HCOO]-	313.119401	176.8
[M+CH3COO]-	327.135051	171.7
[M+Na-2H]-	289.095866	166.1
[M]+	268.12065142	160.7
[M]-	268.12174858	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.