CID 15956904

Schembl8936669

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

CCC(C)N1C2=C(N=CC=C2)OC3=CC=CC=C3C1=O

InChI

InChI=1S/C16H16N2O2/c1-3-11(2)18-13-8-6-10-17-15(13)20-14-9-5-4-7-12(14)16(18)19/h4-11H,3H2,1-2H3

InChIKey

KHDUOOTVMXFWPA-UHFFFAOYSA-N

Compound name

5-butan-2-ylpyrido[2,3-b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 268.1212 Da
Monoisotopic Mass: 3.1
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	158.5
[M+Na]+	291.110418	166.7
[M-H]-	267.113924	163.3
[M+NH4]+	286.155023	172.6
[M+K]+	307.084358	167.6
[M+H-H2O]+	251.118460	151.0
[M+HCOO]-	313.119401	174.8
[M+CH3COO]-	327.135051	169.9
[M+Na-2H]-	289.095866	165.3
[M]+	268.12065142	158.2
[M]-	268.12174858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe