CID 453947

7,9dime-dboa-11one

Structural Information

Molecular Formula

C₁₅H₁₃NO₂

SMILES

CC1=CC(=C2C(=C1)OC3=CC=CC=C3C(=O)N2)C

InChI

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

InChIKey

IAFXPIJYENPJFC-UHFFFAOYSA-N

Compound name

2,4-dimethyl-5H-benzo[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: 3.1
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	150.0
[M+Na]+	262.083858	159.2
[M-H]-	238.087364	155.5
[M+NH4]+	257.128463	166.3
[M+K]+	278.057798	159.5
[M+H-H2O]+	222.091900	144.6
[M+HCOO]-	284.092841	167.4
[M+CH3COO]-	298.108491	162.4
[M+Na-2H]-	260.069306	157.5
[M]+	239.09409142	148.3
[M]-	239.09518858	148.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.