| SpectraBase Compound ID | Ezu9DYjRDX6 |
|---|---|
| InChI | InChI=1S/C19H17ClFN3O6S/c1-19(2)14(18(28)29)24-16(27)13(17(24)31-19)22-15(26)11-9(6-25)30-23-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,17,25H,6H2,1-2H3,(H,22,26)(H,28,29) |
| InChIKey | ZUBWLMQDPXVIGD-UHFFFAOYSA-N |
| Mol Weight | 469.87 g/mol |
| Molecular Formula | C19H17ClFN3O6S |
| Exact Mass | 469.051062 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F2wQvIrZdDF |
|---|---|
| Name | 5-(Hydroxymethyl)-flucloxacillin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 469.051062310 u |
| Formula | C19H17ClFN3O6S |
| InChI | InChI=1S/C19H17ClFN3O6S/c1-19(2)14(18(28)29)24-16(27)13(17(24)31-19)22-15(26)11-9(6-25)30-23-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,17,25H,6H2,1-2H3,(H,22,26)(H,28,29) |
| InChIKey | ZUBWLMQDPXVIGD-UHFFFAOYSA-N |
| Molecular Weight | 469.871 g/mol |
| SMILES | C12N(C(C2NC(C=2C(=NOC2CO)C=2C(F)=CC=CC2Cl)=O)=O)C(C(S1)(C)C)C(=O)O |