CID 464103

9-methyl-6-octyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula

C₂₀H₂₅N₃O₂

SMILES

CCCCCCCCN1C2=C(C=C(C=C2)C)OC3=C(C1=O)C=CN=N3

InChI

InChI=1S/C20H25N3O2/c1-3-4-5-6-7-8-13-23-17-10-9-15(2)14-18(17)25-19-16(20(23)24)11-12-21-22-19/h9-12,14H,3-8,13H2,1-2H3

InChIKey

OBUKJOZTNITBHA-UHFFFAOYSA-N

Compound name

9-methyl-6-octylpyridazino[3,4-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 339.19467 Da
Monoisotopic Mass: 4.6
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]+	340.201946	182.7
[M+Na]+	362.183888	190.4
[M-H]-	338.187394	185.6
[M+NH4]+	357.228493	192.9
[M+K]+	378.157828	189.6
[M+H-H2O]+	322.191930	172.7
[M+HCOO]-	384.192871	197.1
[M+CH3COO]-	398.208521	191.8
[M+Na-2H]-	360.169336	187.4
[M]+	339.19412142	184.9
[M]-	339.19521858	184.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.