Molecule
![Molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
1H nuclear magnetic resonance spectroscopy (1H NMR)
high-resolution electrospray ionisation mass spectrometry (HRESIMS)
methyl 3-(3-hydroxypropyl)-4-iodo-1-oxoisochromene-6-carboxylate
Chemical Information
| InChI | InChI=1S/C14H13IO5/c1-19-13(17)8-4-5-9-10(7-8)12(15)11(3-2-6-16)20-14(9)18/h4-5,7,16H,2-3,6H2,1H3 |
|---|---|
| SMILES | OCCCc1oc(=O)c2c(c1I)cc(cc2)C(=O)OC |
| InChI Key | OWXDPYNPNQPXIT-UHFFFAOYSA-N |
| Exact Mass | 388.154 g/mol |
3 Related Dataset(s)
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Metadata Information
| Field | Value |
|---|---|
| NFDI4Chem Molecule ID | nfdi4chem-mol2626 |
| Source | |
| Alternate Name |
| Field | Value |
|---|---|
| No additional information available for this Dataset. | |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 166625045 | pubchem |
| The data in this table is sourced from UniChem at EBI. | |