RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199584
RefMet name	Clomazone
Systematic name	2-[(2-chlorophenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one
Synonyms	PubChem Synonyms
Exact mass	239.071306 (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	C12H14ClNO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67771 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KIEDNEWSYUYDSN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)CON(Cc2ccccc2Cl)C1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Halobenzenes
Sub Class	Chlorobenzenes
Distribution of Clomazone 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 Clomazone
External Links
Pubchem CID	54778
ChEBI ID	3751
KEGG ID	C11095
HMDB ID	HMDB0250348
EPA CompTox	DTXCID9012355
Spectral data for Clomazone standards
MassBank(EU)	View MS spectra