| SpectraBase Compound ID | 7wjoKZsnRUB |
|---|---|
| InChI | InChI=1S/C17H22O2S/c18-16(7-15-2-1-3-20-15)19-11-17-8-12-4-13(9-17)6-14(5-12)10-17/h1-3,12-14H,4-11H2/t12-,13+,14-,17- |
| InChIKey | MPPWDLUJXNGCCC-ZZNDEYBLSA-N |
| Mol Weight | 290.42 g/mol |
| Molecular Formula | C17H22O2S |
| Exact Mass | 290.134051 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3wbVB1mRsTv |
|---|---|
| Name | Thiophene-2-acetic acid, 1-adamantylmethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 290.134051120 u |
| Formula | C17H22O2S |
| InChI | InChI=1S/C17H22O2S/c18-16(7-15-2-1-3-20-15)19-11-17-8-12-4-13(9-17)6-14(5-12)10-17/h1-3,12-14H,4-11H2/t12-,13+,14-,17- |
| InChIKey | MPPWDLUJXNGCCC-ZZNDEYBLSA-N |
| SMILES | [C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])COC(=O)CC=1SC=CC1)[H] |