Metabolite Roflumilast N-oxide

Name

Roflumilast N-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

F08MQ6CZCS

CAS number

Not Available

Weight

Average: 419.207
Monoisotopic: 418.02986877

Chemical Formula

C₁₇H₁₄Cl₂F₂N₂O₄

InChI Key

PCGSQNPMMSALEJ-UHFFFAOYSA-N

InChI

InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,24)

IUPAC Name

3,5-dichloro-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido]pyridin-1-ium-1-olate

SMILES

[O-][N+]1=CC(Cl)=C(NC(=O)C2=CC(OCC3CC3)=C(OC(F)F)C=C2)C(Cl)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0f6x-9525100000-026a4326d0cbbb7299dc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.2801134	predicted	DarkChem Lite v0.1.0
[M-H]-	189.32271	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.3096134	predicted	DarkChem Lite v0.1.0
[M+H]+	191.68071	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.7394134	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.77385	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties