RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050095
RefMet name	Fenothiocarb
Systematic name	S-(4-phenoxybutyl) N,N-dimethylcarbamothioate
Synonyms	PubChem Synonyms
Exact mass	253.113651 (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	C13H19NO2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67751 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKey	HMIBKHHNXANVHR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)C(=O)SCCCCOc1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenols
Sub Class	Phenol ethers
Distribution of Fenothiocarb 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 Fenothiocarb
External Links
Pubchem CID	44178
ChEBI ID	5006
KEGG ID	C11084
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)