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dl-N-(Trifluoroacetyl)aspartic acid

View entire compound with spectra: 3 NMR, 1 FTIR, 1 Raman, and 1 MS (GC)

dl-N-(Trifluoroacetyl)aspartic acid
SpectraBase Compound ID 3Lb5GBWpaXz
InChI InChI=1S/C6H6F3NO5/c7-6(8,9)5(15)10-2(4(13)14)1-3(11)12/h2H,1H2,(H,10,15)(H,11,12)(H,13,14)
InChIKey NTFULCXLYCSQIW-UHFFFAOYSA-N
Mol Weight 229.11 g/mol
Molecular Formula C6H6F3NO5
Exact Mass 229.019807 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 15gPY6vDExC
Name dl-N-(Trifluoroacetyl)aspartic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 229.019806781 u
Formula C6H6F3NO5
InChI InChI=1S/C6H6F3NO5/c7-6(8,9)5(15)10-2(4(13)14)1-3(11)12/h2H,1H2,(H,10,15)(H,11,12)(H,13,14)
InChIKey NTFULCXLYCSQIW-UHFFFAOYSA-N
Molecular Weight 229.111 g/mol
SMILES N(C(CC(O)=O)C(O)=O)C(C(F)(F)F)=O
Spectrum/Structure Validation Score (Raman) 0.958097