Metabolite Zileuton sulfoxide

Name

Zileuton sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 252.29
Monoisotopic: 252.05686295

Chemical Formula

C₁₁H₁₂N₂O₃S

InChI Key

KWEAXQJUQDQMNY-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)

IUPAC Name

2-{1-[hydroxy(C-hydroxycarbonimidoyl)amino]ethyl}-1lambda4-benzothiophen-1-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9510000000-164f02acfadc833ab2c8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0920000000-2b7cf5bdbd1715ca55c5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-c2cad19a5761ca5b8ec8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-00515ce6e11801020789
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9800000000-3523441e8203fca5e6b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0900000000-15698d1f9af266161243
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-3900000000-249a2cd4dd14b68116f8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.283267	predicted	DarkChem Lite v0.1.0
[M-H]-	160.132867	predicted	DarkChem Lite v0.1.0
[M-H]-	145.46959	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.227867	predicted	DarkChem Lite v0.1.0
[M+H]+	160.708367	predicted	DarkChem Lite v0.1.0
[M+H]+	147.82759	predicted	DeepCCS 1.0 (2019)
[M+Na]+	160.680367	predicted	DarkChem Lite v0.1.0
[M+Na]+	160.247967	predicted	DarkChem Lite v0.1.0
[M+Na]+	154.33922	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties