RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200344
RefMet name	Ethionamide
Systematic name	2-ethylpyridine-4-carbothioamide
Synonyms	PubChem Synonyms
Exact mass	166.056469 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C8H10N2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42938 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	AEOCXXJPGCBFJA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCc1cc(ccn1)C(=S)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Pyridine alkaloids
Sub Class	Pyridine alkaloids
Distribution of Ethionamide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Ethionamide
External Links
Pubchem CID	2761171
ChEBI ID	4885
KEGG ID	C07665
HMDB ID	HMDB0014747
Chemspider ID	2041901
EPA CompTox	DTXCID00577
Spectral data for Ethionamide standards
MassBank(EU)	View MS spectra