RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188432
RefMet name	Carboxin
Systematic name	6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
Synonyms	PubChem Synonyms
Exact mass	235.066700 (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	C12H13NO2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67673 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1=C(C(=O)Nc2ccccc2)SCCO1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Anilides
Sub Class	Anilides
Distribution of Carboxin 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 Carboxin
External Links
Pubchem CID	21307
ChEBI ID	3405
KEGG ID	C11255
HMDB ID	HMDB0249648
MetaCyc ID	CPD0-1366
EPA CompTox	DTXCID003951
Spectral data for Carboxin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)