Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Methyl Sinapate

Graphical representations:


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Molecular Formula: C12H14O5

Natural Isotopic Abundance Mass: 238.23656

Mono-Isotopic Molecular Masses:

  • C12N14: 238.0841235599
  • C13N14: 250.1243816135
  • C12N15: 238.0841235599
  • C13N15: 250.1243816135

InChI string: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+

PubChem Compound (CID): 5321318
CAS Registry number: 20733-94-2
ChemIDplus: 020733942
ChemSpider: 4479104

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,