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1-Ethyl 7-methyl (R,E)-4-(2,2,2-trifluoroacetamido)hept-2-enedioate

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1-Ethyl 7-methyl (R,E)-4-(2,2,2-trifluoroacetamido)hept-2-enedioate
SpectraBase Compound ID 3vh9atoEHmE
InChI InChI=1S/C12H16F3NO5/c1-3-21-10(18)7-5-8(4-6-9(17)20-2)16-11(19)12(13,14)15/h5,7-8H,3-4,6H2,1-2H3,(H,16,19)/b7-5+/t8-/m1/s1
InChIKey NKHKHZCEVQMNOD-WVXIBAHESA-N
Mol Weight 311.26 g/mol
Molecular Formula C12H16F3NO5
Exact Mass 311.098057 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LPZEtOAXHPT
Name 1-Ethyl 7-methyl (R,E)-4-(2,2,2-trifluoroacetamido)hept-2-enedioate
Comments Computed using HOSE algorithm
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Exact Mass 311.098057103 u
Formula C12H16F3NO5
InChI InChI=1S/C12H16F3NO5/c1-3-21-10(18)7-5-8(4-6-9(17)20-2)16-11(19)12(13,14)15/h5,7-8H,3-4,6H2,1-2H3,(H,16,19)/b7-5+/t8-/m1/s1
InChIKey NKHKHZCEVQMNOD-WVXIBAHESA-N
Molecular Weight 311.257 g/mol
SMILES CCOC(=O)\C=C\[C@@](CCC(=O)OC)(NC(=O)C(F)(F)F)[H]