| SpectraBase Compound ID | 8Z1QScgc39C |
|---|---|
| InChI | InChI=1S/C16H24O3/c1-9(2)5-11(17)8-16-12-7-13(16)14(6-10(12)3)19-15(16)18-4/h6,9,12-15H,5,7-8H2,1-4H3/t12-,13+,14-,15+,16+/m1/s1 |
| InChIKey | MCUOTNFFHWLCLN-LEOABGAYSA-N |
| Mol Weight | 264.36 g/mol |
| Molecular Formula | C16H24O3 |
| Exact Mass | 264.172545 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | L072ctfQZoK |
|---|---|
| Name | Methoxy_Clavigerin_C |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 264.172544630 u |
| Formula | C16H24O3 |
| InChI | InChI=1S/C16H24O3/c1-9(2)5-11(17)8-16-12-7-13(16)14(6-10(12)3)19-15(16)18-4/h6,9,12-15H,5,7-8H2,1-4H3/t12-,13+,14-,15+,16+/m1/s1 |
| InChIKey | MCUOTNFFHWLCLN-LEOABGAYSA-N |
| Molecular Weight | 264.365 g/mol |
| SMILES | C(=O)(C[C@]12[C@]3(C(=C[C@]([C@@]1(C3)[H])(O[C@@]2(OC)[H])[H])C)[H])CC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.877649 |