RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188388
RefMet name	Monocrotophos
Systematic name	(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide
Synonyms	PubChem Synonyms
Exact mass	223.060959 (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	C7H14NO5P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45117 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KRTSDMXIXPKRQR-AATRIKPKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=CC(=O)NC)/OP(=O)(OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phosphate esters
Sub Class	Dialkyl phosphates
Distribution of Monocrotophos 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 Monocrotophos
External Links
Pubchem CID	5371562
ChEBI ID	38728
KEGG ID	C18663
HMDB ID	HMDB0031805
Chemspider ID	4522053
EPA CompTox	DTXCID7014816
Spectral data for Monocrotophos standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)