Difenacoum
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01094410
Dataset description:
This MassBank record with Accession MSBNK-Eawag-EQ01094410 contains the MS2 mass spectrum of Difenacoum with the InChIkey FVQITOLOYMWVFU-UHFFFAOYSA-N.
Source: Difenacoum; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
Chemical Info
| InChI | InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 |
|---|---|
| SMILES | C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 |
| InChI Key | FVQITOLOYMWVFU-UHFFFAOYSA-N |
| Exact Mass | 444.173 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | d695a790-69f4-4b9a-89a8-6a6802ae8846 |
| Package id | msbnk-eawag-eq01094410 |
| Resource type | HTML |
| State | active |