RefMet Compound Details

RefMet IDRM0156007
MW structure55832 (View MW Metabolite Database details)
RefMet nameMesotrione
Systematic name2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)C1C(=O)CCCC1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass339.041272 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC14H13NO7SView other entries in RefMet with this formula
InChIInChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChIKeyKPUREKXXPHOJQT-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic oxygen compounds
Main ClassCarbonyl compounds
Sub ClassOther carbonyl compounds
Pubchem CID175967
ChEBI ID38321
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo