Metabolite Dehydroxyzileuton sulfoxide

Name

Dehydroxyzileuton sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 236.29
Monoisotopic: 236.061948328

Chemical Formula

C₁₁H₁₂N₂O₂S

InChI Key

KGUIRZVMBWMQQZ-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N2O2S/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)16(10)15/h2-7H,1H3,(H3,12,13,14)

IUPAC Name

[1-(1-oxo-1lambda4-benzothiophen-2-yl)ethyl]urea

SMILES

CC(NC(N)=O)C1=CC2=CC=CC=C2S1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0910000000-8c0d69161dcb907e192f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-5920000000-6e881be6fc6455caf3d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-bb2190526397e2f69b16
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3900000000-13d0d80f93bd976fab95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-1900000000-287711c1db5518e040c0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6w-1900000000-96d3bf179e72521956d2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.26173	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.61974	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.72078	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties