RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118050
RefMet name	Thiacloprid
Systematic name	{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
Synonyms	PubChem Synonyms
Exact mass	252.023645 (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	C10H9ClN4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	151744 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
InChIKey	HOKKPVIRMVDYPB-UVTDQMKNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(Cl)ncc1CN1CCS/C/1=N\C#N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Pyridines
Sub Class	Halopyridines
Distribution of Thiacloprid 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 Thiacloprid
External Links
Pubchem CID	115224
ChEBI ID	39175
KEGG ID	C18512
HMDB ID	HMDB0258967
EPA CompTox	DTXCID5014961
ChEMBL DB	CHEMBL451432
Drugbank DB	DB08620
Spectral data for Thiacloprid standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)