Metabolite zopiclone-N-oxide

Name

zopiclone-N-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 404.808
Monoisotopic: 404.099980769

Chemical Formula

C₁₇H₁₇ClN₆O₄

InChI Key

IPTIKKTXLHVRKN-UHFFFAOYSA-N

InChI

InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

IUPAC Name

6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 1-methyl-1-oxo-1lambda5-piperazine-4-carboxylate

SMILES

CN1(=O)CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-9613000000-d0e6375bc5d9e037ced2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.9890807	predicted	DarkChem Lite v0.1.0
[M-H]-	200.4512807	predicted	DarkChem Lite v0.1.0
[M-H]-	200.9726807	predicted	DarkChem Lite v0.1.0
[M-H]-	197.9890807	predicted	DarkChem Lite v0.1.0
[M-H]-	200.4512807	predicted	DarkChem Lite v0.1.0
[M-H]-	200.9726807	predicted	DarkChem Lite v0.1.0
[M-H]-	184.80565	predicted	DeepCCS 1.0 (2019)
[M-H]-	184.80565	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.4747807	predicted	DarkChem Lite v0.1.0
[M+H]+	200.5929807	predicted	DarkChem Lite v0.1.0
[M+H]+	201.6127807	predicted	DarkChem Lite v0.1.0
[M+H]+	198.4747807	predicted	DarkChem Lite v0.1.0
[M+H]+	200.5929807	predicted	DarkChem Lite v0.1.0
[M+H]+	201.6127807	predicted	DarkChem Lite v0.1.0
[M+H]+	187.16365	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.16365	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.3540807	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.8770807	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.9849807	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.3540807	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.8770807	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.9849807	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.15746	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.15746	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties