CID 453916

10allyl-dboa-11one

Structural Information

Molecular Formula

C₁₆H₁₃NO₂

SMILES

C=CCN1C2=CC=CC=C2OC3=CC=CC=C3C1=O

InChI

InChI=1S/C16H13NO2/c1-2-11-17-13-8-4-6-10-15(13)19-14-9-5-3-7-12(14)16(17)18/h2-10H,1,11H2

InChIKey

QANXXCPLBYYJSG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 251.09464 Da
Monoisotopic Mass: 3.2
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]+	252.10192	152.9
[M+Na]+	274.08386	161.5
[M-H]-	250.08736	159.1
[M+NH4]+	269.12846	168.9
[M+K]+	290.05780	161.5
[M+H-H2O]+	234.09190	147.0
[M+HCOO]-	296.09284	171.6
[M+CH3COO]-	310.10849	165.2
[M+Na-2H]-	272.06931	160.9
[M]+	251.09409	152.1
[M]-	251.09519	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.