BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

(2S)-N-(4-cyanophenyl)-2-methylbutanamide

(2S)-N-(4-cyanophenyl)-2-methylbutanamide bmse012183 - Data

(2S)-N-(4-cyanophenyl)-2-methylbutanamide synonyms

Wikipedia:

Graphical representations:

(2S)-N-(4-cyanophenyl)-2-methylbutanamide

View large 3D structure

Molecular Formula: C12H14N2O

Natural Isotopic Abundance Mass: 202.25236

Mono-Isotopic Molecular Masses:

  • C12N14: 202.110613078
  • C13N14: 214.15087113400006
  • C12N15: 204.104682864
  • C13N15: 216.14494092000007

InChI string: InChI=1S/C12H14N2O/c1-3-9(2)12(15)14-11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1

IUPAC: b'(2S)-N-(4-cyanophenyl)-2-methylbutanamide'

EU-OPENSCREEN: EOS102913

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, https://www.nature.com/articles/sdata201773)