RESULT PAGE

aromatic ester-amide conjugate with carbohydrate C–O and aliphatic chain

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Result No.: 20250907233600625379464 Owner: publicuser Comments: 0
FTIR Analysis Report Low confidence

aromatic ester-amide conjugate with carbohydrate C–O and aliphatic chain

Sample & Measurement Parameters

Report No. 20250907233600625379464
Date
Spectral Range (cm⁻¹) N/A
Baseline AsLS baseline correction
Library match 29%

Identification Result

29%

The FTIR spectrum is consistent with a material that combines aromatic, ester, amide, carbohydrate (pyranose-type) and aliphatic hydrocarbon functionalities. Although the library offered 4‑methylbenzenesulfonic acid hydrate as the nearest match, the observed bands are not dominated by sulfonate vibrations. Instead, the prominent features at 1732 cm⁻¹ (ester carbonyl), 1696 cm⁻¹ (amide I), 1067 cm⁻¹ (C–O stretching of pyranose units), and 1459 cm⁻¹ (CH₂ bending) point to a mixed ester/amide/carbohydrate conjugate bearing aliphatic chains and likely aromatic substitution FTIR In-Depth Interpretation was not selected for this task, so this section shows the library-search result only and no deep AI interpretation was run.

Detailed interpretation

  • Top library match: 4-methylbenzenesulfonic acid hydrate #19198
  • The absence of strong sulfonic acid S–O stretching bands (expected near 1170–1150 cm⁻¹ and 1350–1300 cm⁻¹) argues against 4‑methylbenzenesulfonic acid hydrate as the sole or primary component.
  • The 2175 cm⁻¹ band could represent a C–N or nitrile vibration, but the spectrum lacks other characteristic nitrile modes and does not show a prominent N–H stretch, making a purely nitrile‑containing structure less likely.
  • The exact molecular identity cannot be deduced from FTIR alone; the spectrum likely reflects a mixture of structural units or a composite material.
  • The assignment of the 1164 cm⁻¹ band remains ambiguous between alkyl C–H and C–O stretching, and further analysis is needed to clarify its origin.
  • The 2175 cm⁻¹ feature is consistent with both a carboxylic acid combination band and a C–N stretching vibration, leaving ambiguity about the presence of a free carboxylic acid or a nitrogen‑containing functionality.

Recommended next steps: Perform LC‑MS or GC‑MS to elucidate the molecular mass range and fragmentation pattern of the ester and amide constituents. Employ ¹H and ¹³C NMR spectroscopy to determine the aromatic substitution pattern and to confirm the presence of glycosidic linkages. If a conjugate or composite is suspected, chemical derivatization (e.g., hydrolysis) followed by HPLC or TLC analysis could help identify the carbohydrate and amide/acid moieties.

Library Comparison

Library spectrum will appear here.

Library Search Results — Top 15 Candidates

Rank Match % Compound SMILES Spectrum No. Action
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Peak Analysis

★ = Literature-supported assignment
# Wavenumber (cm⁻¹) Absorbance Assignment Citation Assignment status
1 · 2175 1.00 - - -
2 · 1732 0.61 - - -
3 · 1696 0.49 - - -
4 · 1164 0.28 - - -
5 · 1459 0.21 - - -
6 · 1067 0.19 - - -

Appendix — Raw Spectrum

Raw sample spectrum
Generated by FTIR.fun — Report #20250907233600625379464
Discussion

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