| SpectraBase Compound ID | 7uZB0eyptn1 |
|---|---|
| InChI | InChI=1S/C16H23ClO4/c1-13-4-14(2)6-15(5-13,3-10(18)19)9-16(7-13,8-14)11(17)12(20)21/h11H,3-9H2,1-2H3,(H,18,19)(H,20,21)/t11?,13-,14+,15-,16- |
| InChIKey | JKZPRSYNGKECDY-GCOBXMRASA-N |
| Mol Weight | 314.81 g/mol |
| Molecular Formula | C16H23ClO4 |
| Exact Mass | 314.128487 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | IlldqMf97wd |
|---|---|
| Name | alpha-Chloro-5,7-dimethyl-1,3-adamantanediacetic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.128486917 u |
| Formula | C16H23ClO4 |
| InChI | InChI=1S/C16H23ClO4/c1-13-4-14(2)6-15(5-13,3-10(18)19)9-16(7-13,8-14)11(17)12(20)21/h11H,3-9H2,1-2H3,(H,18,19)(H,20,21)/t11?,13-,14+,15-,16- |
| InChIKey | JKZPRSYNGKECDY-GCOBXMRASA-N |
| SMILES | OC(C([C@]12C[C@@]3(C[C@@](C[C@](CC(O)=O)(C3)C1)(C2)C)C)Cl)=O |
| Spectrum/Structure Validation Score (Raman) | 0.955644 |