Dataset
high-resolution electrospray ionisation mass spectrometry (HRESIMS)
Chemical Info
InChI | InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2 |
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SMILES | OCCCc1oc(=O)c2c(c1I)cc(cc2)C(F)(F)F |
InChI Key | PTPZPFDDWCUHOJ-UHFFFAOYSA-N |
Molecular Formula | C13H10F3IO3 |
Exact Mass | 398.116 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | 10.14272/PTPZPFDDWCUHOJ-UHFFFAOYSA-N/CHMO0000485 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/PTPZPFDDWCUHOJ-UHFFFAOYSA-N/CHMO0000485 |
Version | |
Author | Irina Balova |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T01:02:28.413658 |
MetadataModified | 2024-09-08T01:02:28.413662 |
MetadataPublished | 2023-06-02 |
Field | Value |
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Measurement Technique | high-resolution electrospray ionisation mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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168301079 | PubChem |
The data in this table is sourced from UniChem at EBI. |