CID 453948

7,9,10trime-dboa-11one

Structural Information

Molecular Formula

C₁₆H₁₅NO₂

SMILES

CC1=CC(=C2C(=C1)OC3=CC=CC=C3C(=O)N2C)C

InChI

InChI=1S/C16H15NO2/c1-10-8-11(2)15-14(9-10)19-13-7-5-4-6-12(13)16(18)17(15)3/h4-9H,1-3H3

InChIKey

OWQJVODOCWCIPX-UHFFFAOYSA-N

Compound name

2,4,5-trimethylbenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.11028 Da
Monoisotopic Mass: 3.3
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]+	254.117556	153.9
[M+Na]+	276.099498	163.8
[M-H]-	252.103004	160.8
[M+NH4]+	271.144103	170.5
[M+K]+	292.073438	164.8
[M+H-H2O]+	236.107540	148.2
[M+HCOO]-	298.108481	172.3
[M+CH3COO]-	312.124131	166.8
[M+Na-2H]-	274.084946	160.5
[M]+	253.10973142	154.5
[M]-	253.11082858	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.