RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200260
RefMet name	Triclopyr butotyl
Synonyms	PubChem Synonyms
Exact mass	355.014493 (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	C13H16Cl3NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	207579 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H16Cl3NO4/c1-2-3-4-19-5-6-20-11(18)8-21-13-10(15)7-9(14)12(16)17-13/h7H,2-6,8H2,1H3
InChIKey	IVDRCZNHVGQBHZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCOCCOC(=O)COc1c(cc(c(Cl)n1)Cl)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Pyridines
Sub Class	Polyhalopyridines
Distribution of Triclopyr butotyl 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 Triclopyr butotyl
External Links
Pubchem CID	47455
EPA CompTox	DTXCID3012579