| SpectraBase Compound ID | Lf8NFS6szHT |
|---|---|
| InChI | InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2 |
| InChIKey | KINMYBBFQRSVLL-UHFFFAOYSA-N |
| Mol Weight | 350.37 g/mol |
| Molecular Formula | C21H18O5 |
| Exact Mass | 350.115424 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Emh7lVv9lBo |
|---|---|
| Name | 5-(4-Phenoxybutoxy)psoralen |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 350.115423675 u |
| Formula | C21H18O5 |
| InChI | InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2 |
| InChIKey | KINMYBBFQRSVLL-UHFFFAOYSA-N |
| Molecular Weight | 350.370 g/mol |
| SMILES | C1(C=CC2=C(O1)C=C1C(=C2OCCCCOC2=CC=CC=C2)C=CO1)=O |