CID 453932

9,10-dime-dboa-11one

Structural Information

Molecular Formula

C₁₅H₁₃NO₂

SMILES

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

InChI

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

InChIKey

KHEPCPQACWFUGX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
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]+	240.101916	149.3
[M+Na]+	262.083858	158.8
[M-H]-	238.087364	156.0
[M+NH4]+	257.128463	166.2
[M+K]+	278.057798	159.8
[M+H-H2O]+	222.091900	143.6
[M+HCOO]-	284.092841	168.1
[M+CH3COO]-	298.108491	162.3
[M+Na-2H]-	260.069306	157.2
[M]+	239.09409142	149.2
[M]-	239.09518858	149.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.