CID 44177631

3-(1'-cyclobutylspiro(4h-1,3-benzodioxine-2,4'-piperidine)-6-yl)-5,5-dimethyl-1,4-dihydropyridazin-6-one

Structural Information

Molecular Formula

SMILES

CC1(CC(=NNC1=O)C2=CC3=C(C=C2)OC4(CCN(CC4)C5CCC5)OC3)C

InChI

InChI=1S/C22H29N3O3/c1-21(2)13-18(23-24-20(21)26)15-6-7-19-16(12-15)14-27-22(28-19)8-10-25(11-9-22)17-4-3-5-17/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3,(H,24,26)

InChIKey

LUCJAWANBKICPE-UHFFFAOYSA-N

Compound name

3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-5,5-dimethyl-1,4-dihydropyridazin-6-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 7
Patents: 383.2209 Da
Monoisotopic Mass: 2.7
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]+	384.22818	191.3
[M+Na]+	406.21012	194.8
[M-H]-	382.21362	197.4
[M+NH4]+	401.25472	193.7
[M+K]+	422.18406	194.9
[M+H-H2O]+	366.21816	174.0
[M+HCOO]-	428.21910	195.6
[M+CH3COO]-	442.23475	197.3
[M+Na-2H]-	404.19557	192.6
[M]+	383.22035	192.2
[M]-	383.22145	192.2

Literature stripe

Patent stripe