RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188681
RefMet name	Formetanate
Systematic name	3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate
Synonyms	PubChem Synonyms
Exact mass	221.116427 (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	C11H15N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55886 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	RMFNNCGOSPBBAD-MDWZMJQESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CNC(=O)Oc1cccc(c1)/N=C/N(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Phenyl methylcarbamates
Distribution of Formetanate 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 Formetanate
External Links
Pubchem CID	31099
ChEBI ID	38491
HMDB ID	HMDB0252444
EPA CompTox	DTXCID7021990
Spectral data for Formetanate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)