RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0113416
RefMet name	Rimsulfuron
Systematic name	1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]urea
Synonyms	PubChem Synonyms
Exact mass	431.056944 (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	C14H17N5O7S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67996 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,1 8,19,20)
InChIKey	MEFOUWRMVYJCQC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Other organonitrogen compounds
Distribution of Rimsulfuron 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 Rimsulfuron
External Links
Pubchem CID	91779
ChEBI ID	8866
KEGG ID	C10952
EPA CompTox	DTXCID9012642
Spectral data for Rimsulfuron standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)