RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136485
RefMet name	Nitrofurantoin
Systematic name	1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione
Synonyms	PubChem Synonyms
Exact mass	238.033819 (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	C8H6N4O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43009 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-
InChIKey	NXFQHRVNIOXGAQ-OQFOIZHKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc([N+](=O)[O-])oc1/C=N\N1CC(=O)NC1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Azoles
Sub Class	Imidazolidines
Distribution of Nitrofurantoin 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 Nitrofurantoin
External Links
Pubchem CID	5353830
ChEBI ID	71415
KEGG ID	C07268
HMDB ID	HMDB0014836
Chemspider ID	4510228
EPA CompTox	DTXCID90972
Spectral data for Nitrofurantoin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)