RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200141
RefMet name	Ronidazole
Synonyms	PubChem Synonyms
Exact mass	200.054556 (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	C6H8N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	209386 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
InChIKey	PQFRTXSWDXZRRS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1c(COC(=O)N)ncc1[N+](=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Azoles
Sub Class	Imidazoles
Distribution of Ronidazole 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 Ronidazole
External Links
Pubchem CID	5094
ChEBI ID	141154
EPA CompTox	DTXCID4025400
Spectral data for Ronidazole standards
MassBank(EU)	View MS spectra