Metabolite Ethionamide sulphoxide

Name

Ethionamide sulphoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

VV9H2DV35Y

CAS number

Not Available

Weight

Average: 182.243
Monoisotopic: 182.051383642

Chemical Formula

C₈H₁₀N₂OS

InChI Key

QDQQNGZRIJPDGA-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3

IUPAC Name

1-(2-ethylpyridin-4-yl)-1-sulfinylidenemethanamine

SMILES

CCC1=NC=CC(=C1)C(N)=S=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-2900000000-e1e57c15859b4306c6bf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0900000000-c814503803ac0fe055e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2900000000-e21fc469a7997aae0548
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2900000000-46c9055d2d90b1f22841
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o0-0900000000-b27f425fb5e930eff850
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-b968349fd120e7432469
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9800000000-48d233a24acac141ac5a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	144.1030794	predicted	DarkChem Lite v0.1.0
[M-H]-	144.0762794	predicted	DarkChem Lite v0.1.0
[M-H]-	137.72923	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.8152794	predicted	DarkChem Lite v0.1.0
[M+H]+	145.0686794	predicted	DarkChem Lite v0.1.0
[M+H]+	140.07497	predicted	DeepCCS 1.0 (2019)
[M+Na]+	144.4736794	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.5832794	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.81915	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties