CID 453943

2am-7,9,10trime-dboa-11one

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₂

SMILES

CC1=CC(=C2C(=C1)OC3=C(C=C(C=C3)N)C(=O)N2C)C

InChI

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

InChIKey

KBVKZTXBAARIBF-UHFFFAOYSA-N

Compound name

8-amino-2,4,5-trimethylbenzo[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	160.7
[M+Na]+	291.110418	170.7
[M-H]-	267.113924	167.5
[M+NH4]+	286.155023	176.5
[M+K]+	307.084358	171.9
[M+H-H2O]+	251.118460	154.5
[M+HCOO]-	313.119401	179.4
[M+CH3COO]-	327.135051	173.0
[M+Na-2H]-	289.095866	166.0
[M]+	268.12065142	160.2
[M]-	268.12174858	160.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.