CID 453914

10me-dboa-11one

Structural Information

Molecular Formula

C₁₄H₁₁NO₂

SMILES

CN1C2=CC=CC=C2OC3=CC=CC=C3C1=O

InChI

InChI=1S/C14H11NO2/c1-15-11-7-3-5-9-13(11)17-12-8-4-2-6-10(12)14(15)16/h2-9H,1H3

InChIKey

WMCRMMMOZIJLNG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 225.07898 Da
Monoisotopic Mass: 2.5
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]+	226.08626	144.6
[M+Na]+	248.06820	153.8
[M-H]-	224.07170	151.2
[M+NH4]+	243.11280	161.8
[M+K]+	264.04214	154.8
[M+H-H2O]+	208.07624	139.0
[M+HCOO]-	270.07718	163.8
[M+CH3COO]-	284.09283	157.7
[M+Na-2H]-	246.05365	153.7
[M]+	225.07843	143.8
[M]-	225.07953	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe