CID 453915

10et-dboa-11one

Structural Information

Molecular Formula

C₁₅H₁₃NO₂

SMILES

CCN1C2=CC=CC=C2OC3=CC=CC=C3C1=O

InChI

InChI=1S/C15H13NO2/c1-2-16-12-8-4-6-10-14(12)18-13-9-5-3-7-11(13)15(16)17/h3-10H,2H2,1H3

InChIKey

MRBRHCRUXKHKKI-UHFFFAOYSA-N

Compound name

5-ethylbenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 239.09464 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]+	240.10192	149.3
[M+Na]+	262.08386	158.0
[M-H]-	238.08736	155.6
[M+NH4]+	257.12846	165.9
[M+K]+	278.05780	158.8
[M+H-H2O]+	222.09190	143.4
[M+HCOO]-	284.09284	168.1
[M+CH3COO]-	298.10849	161.9
[M+Na-2H]-	260.06931	157.8
[M]+	239.09409	148.8
[M]-	239.09519	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe