RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200322
RefMet name	Icaridin
Systematic name	butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate
Synonyms	PubChem Synonyms
Exact mass	229.167794 (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	C12H23NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	154779 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3
InChIKey	QLHULAHOXSSASE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(C)OC(=O)N1CCCCC1CCO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Piperidines
Sub Class	Piperidines
Distribution of Icaridin 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 Icaridin
External Links
Pubchem CID	125098
ChEBI ID	143733
HMDB ID	HMDB0253340
EPA CompTox	DTXCID8014227
ChEMBL DB	CHEMBL2104314
Drugbank DB	DB14074
Spectral data for Icaridin standards
MassBank(EU)	View MS spectra