| SpectraBase Compound ID | 7i3kLqCCfcE |
|---|---|
| InChI | InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3 |
| InChIKey | JNUAYHHGCXYBHX-UHFFFAOYSA-N |
| Mol Weight | 237.3 g/mol |
| Molecular Formula | C13H19NO3 |
| Exact Mass | 237.136493 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H6nKOVLZLf2 |
|---|---|
| Name | Allylescaline |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 237.136493473 u |
| Formula | C13H19NO3 |
| InChI | InChI=1S/C13H19NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h4,8-9H,1,5-7,14H2,2-3H3 |
| InChIKey | JNUAYHHGCXYBHX-UHFFFAOYSA-N |
| Molecular Weight | 237.299 g/mol |
| SMILES | C(OC1=C(OC)C=C(C=C1OC)CCN)C=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932617 |