CID 453938

2am-9me-10et-dboa-11one

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

CCN1C2=C(C=CC=C2OC3=C(C1=O)C=C(C=C3)N)C

InChI

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

InChIKey

MDUVTBXIIMXLNO-UHFFFAOYSA-N

Compound name

8-amino-5-ethyl-4-methylbenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.1212 Da
Monoisotopic Mass: 2.6
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	160.3
[M+Na]+	291.110418	169.5
[M-H]-	267.113924	166.7
[M+NH4]+	286.155023	175.8
[M+K]+	307.084358	170.5
[M+H-H2O]+	251.118460	154.0
[M+HCOO]-	313.119401	179.1
[M+CH3COO]-	327.135051	172.3
[M+Na-2H]-	289.095866	166.3
[M]+	268.12065142	159.4
[M]-	268.12174858	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.