| SpectraBase Compound ID | G0Dco9k5V4j |
|---|---|
| InChI | InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 |
| InChIKey | SLAYUXIURFNXPG-CRAIPNDOSA-N |
| Mol Weight | 519.55 g/mol |
| Molecular Formula | C20H21N7O6S2 |
| Exact Mass | 519.099474 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BMNveDUnJ8L |
|---|---|
| Name | Ceforanide in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 519.099473766 u |
| Formula | C20H21N7O6S2 |
| InChI | InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 |
| InChIKey | SLAYUXIURFNXPG-CRAIPNDOSA-N |
| Molecular Weight | 519.551 g/mol |
| SMILES | N(C(CC1=C(CN)C=CC=C1)=O)[C@@]1(C(N2C(C(=O)O)=C(CS[C@]12[H])CSC1=NN=NN1CC(=O)O)=O)[H] |