RefMet Compound Details

MW structure38139 (View MW Metabolite Database details)
RefMet namePhenylpropiolic acid
Systematic name3-phenylprop-2-ynoic acid
SMILESc1ccc(cc1)C#CC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass146.036780 (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
FormulaC9H6O2View other entries in RefMet with this formula
InChIKeyXNERWVPQCYSMLC-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassOther benzenes
Pubchem CID69475
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)