Molecule
![Molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
1H nuclear magnetic resonance spectroscopy (1H NMR)
high-resolution electrospray ionisation mass spectrometry (HRESIMS)
3-(3-hydroxypropyl)-4-iodo-1-oxoisochromene-6-carbonitrile
Chemical Information
| InChI | InChI=1S/C13H10INO3/c14-12-10-6-8(7-15)3-4-9(10)13(17)18-11(12)2-1-5-16/h3-4,6,16H,1-2,5H2 |
|---|---|
| SMILES | OCCCc1oc(=O)c2c(c1I)cc(cc2)C#N |
| InChI Key | LYHRIOQOFDEOQY-UHFFFAOYSA-N |
| Exact Mass | 355.128 g/mol |
3 Related Dataset(s)
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Metadata Information
| Field | Value |
|---|---|
| NFDI4Chem Molecule ID | nfdi4chem-mol2638 |
| Source | |
| Alternate Name |
| Field | Value |
|---|---|
| No additional information available for this Dataset. | |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 168301076 | pubchem |
| The data in this table is sourced from UniChem at EBI. | |