CID 453959

6et-pboa-5one

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C14H12N2O2/c1-2-16-11-7-3-4-8-12(11)18-13-10(14(16)17)6-5-9-15-13/h3-9H,2H2,1H3

InChIKey

FEDMVRUBHRFKGY-UHFFFAOYSA-N

Compound name

6-ethylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 240.08987 Da
Monoisotopic Mass: 2.2
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]+	241.09715	150.0
[M+Na]+	263.07909	159.3
[M-H]-	239.08259	155.1
[M+NH4]+	258.12369	165.2
[M+K]+	279.05303	160.0
[M+H-H2O]+	223.08713	142.7
[M+HCOO]-	285.08807	167.9
[M+CH3COO]-	299.10372	162.3
[M+Na-2H]-	261.06454	158.9
[M]+	240.08932	149.6
[M]-	240.09042	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe