CID 453961

6-allyl-pboa-5one

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

C=CCN1C2=CC=CC=C2OC3=C(C1=O)C=CC=N3

InChI

InChI=1S/C15H12N2O2/c1-2-10-17-12-7-3-4-8-13(12)19-14-11(15(17)18)6-5-9-16-14/h2-9H,1,10H2

InChIKey

WYRPDDQQCRHCOD-UHFFFAOYSA-N

Compound name

6-prop-2-enylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 252.08987 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]+	253.09715	153.7
[M+Na]+	275.07909	162.8
[M-H]-	251.08259	158.6
[M+NH4]+	270.12369	168.3
[M+K]+	291.05303	162.8
[M+H-H2O]+	235.08713	146.2
[M+HCOO]-	297.08807	171.4
[M+CH3COO]-	311.10372	165.5
[M+Na-2H]-	273.06454	162.0
[M]+	252.08932	152.9
[M]-	252.09042	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe