CID 460096

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

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₂

SMILES

CCCCCCN1C2=C(C=C(C=C2)C)OC3=C(C1=O)C=CN=N3

InChI

InChI=1S/C18H21N3O2/c1-3-4-5-6-11-21-15-8-7-13(2)12-16(15)23-17-14(18(21)22)9-10-19-20-17/h7-10,12H,3-6,11H2,1-2H3

InChIKey

NRUDWLRUKXNDBR-UHFFFAOYSA-N

Compound name

6-hexyl-9-methylpyridazino[3,4-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 311.1634 Da
Monoisotopic Mass: 3.5
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]+	312.170676	173.9
[M+Na]+	334.152618	182.4
[M-H]-	310.156124	177.1
[M+NH4]+	329.197223	185.2
[M+K]+	350.126558	182.1
[M+H-H2O]+	294.160660	164.3
[M+HCOO]-	356.161601	189.0
[M+CH3COO]-	370.177251	183.9
[M+Na-2H]-	332.138066	179.6
[M]+	311.16285142	175.5
[M]-	311.16394858	175.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.