| SpectraBase Compound ID | 9k7A2nUJ0I6 |
|---|---|
| InChI | InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16?,19-;/m1./s1 |
| InChIKey | AYAPZOUDXCDGIF-PDFOENNNSA-M |
| Mol Weight | 436.46 g/mol |
| Molecular Formula | C21H21N2NaO5S |
| Exact Mass | 436.106887 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 79jxjdBpX2A |
|---|---|
| Name | Nafcillin sodium in kbr |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 436.106887233 u |
| Formula | C21H21N2NaO5S |
| InChI | InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16?,19-;/m1./s1 |
| InChIKey | AYAPZOUDXCDGIF-PDFOENNNSA-M |
| Molecular Weight | 436.458 g/mol |
| SMILES | N(C(=O)C=1C=2C=CC=CC2C=CC1OCC)[C@]1([C@@]2(N(C1=O)C(C(S2)(C)C)C(=O)O[Na])[H])[H] |
| Spectrum/Structure Validation Score (Raman) | 0.973347 |