| SpectraBase Compound ID | 6HLUTETilMr |
|---|---|
| InChI | InChI=1S/C18H21NO3/c1-21-16-9-12-5-7-19-8-6-13-3-4-14(20)11-18(13,19)15(12)10-17(16)22-2/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18?/m0/s1 |
| InChIKey | JEBFJSHKHYDVNP-PIVQAISJSA-N |
| Mol Weight | 299.37 g/mol |
| Molecular Formula | C18H21NO3 |
| Exact Mass | 299.152144 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HaP8l1FfK5Q |
|---|---|
| Name | Erytravine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 299.152143537 u |
| Formula | C18H21NO3 |
| InChI | InChI=1S/C18H21NO3/c1-21-16-9-12-5-7-19-8-6-13-3-4-14(20)11-18(13,19)15(12)10-17(16)22-2/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18?/m0/s1 |
| InChIKey | JEBFJSHKHYDVNP-PIVQAISJSA-N |
| SMILES | C123C=4C(=CC(=C(C4)OC)OC)CCN1CC=C2C=C[C@@](C3)(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.924574 |