| SpectraBase Compound ID | 9cle6o4q6Z7 |
|---|---|
| InChI | InChI=1S/C18H20O4/c19-16(20)12-3-1-2-11(6-12)15-13-4-10-5-14(15)9-18(7-10,8-13)17(21)22/h1-3,6,10,13-15H,4-5,7-9H2,(H,19,20)(H,21,22)/t10-,13-,14+,15+,18- |
| InChIKey | ABXNTKRGSRMCEC-GUNXSNIWSA-N |
| Mol Weight | 300.35 g/mol |
| Molecular Formula | C18H20O4 |
| Exact Mass | 300.136159 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5VILUkQb068 |
|---|---|
| Name | 4-(3-Carboxyphenyl)-1-adamantanecarboxylic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 300.136159120 u |
| Formula | C18H20O4 |
| InChI | InChI=1S/C18H20O4/c19-16(20)12-3-1-2-11(6-12)15-13-4-10-5-14(15)9-18(7-10,8-13)17(21)22/h1-3,6,10,13-15H,4-5,7-9H2,(H,19,20)(H,21,22)/t10-,13-,14+,15+,18- |
| InChIKey | ABXNTKRGSRMCEC-GUNXSNIWSA-N |
| Molecular Weight | 300.354 g/mol |
| SMILES | [C@]12(C(=O)O)C[C@@]3(C[C@@](C2)(C[C@](C1)([C@]3(C1=CC(C(=O)O)=CC=C1)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.939626 |