| SpectraBase Compound ID | 7HxehjvOjt |
|---|---|
| InChI | InChI=1S/C13H15NO6/c1-7(15)14-10(13(18)19)6-8-3-4-11(20-2)9(5-8)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1 |
| InChIKey | BFDSVHFTMFFOLU-SNVBAGLBSA-N |
| Mol Weight | 281.26 g/mol |
| Molecular Formula | C13H15NO6 |
| Exact Mass | 281.089937 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FBFZVLr445D |
|---|---|
| Name | N-Acetyl-3-(3-carboxy-4-methoxyphenyl)-D-alanine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 281.089937201 u |
| Formula | C13H15NO6 |
| InChI | InChI=1S/C13H15NO6/c1-7(15)14-10(13(18)19)6-8-3-4-11(20-2)9(5-8)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1 |
| InChIKey | BFDSVHFTMFFOLU-SNVBAGLBSA-N |
| SMILES | C1(=CC(=CC=C1OC)C[C@@](NC(C)=O)(C(O)=O)[H])C(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855821 |