RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199778
RefMet name	Terbacil
Systematic name	3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione
Synonyms	PubChem Synonyms
Exact mass	216.066555 (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	C9H13ClN2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67678 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	NBQCNZYJJMBDKY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Halopyrimidines
Distribution of Terbacil 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 Terbacil
External Links
Pubchem CID	22188
ChEBI ID	9447
KEGG ID	C10963
EPA CompTox	DTXCID104317
Spectral data for Terbacil standards
MassBank(EU)	View MS spectra