| SpectraBase Compound ID | 186XB9puk37 |
|---|---|
| InChI | InChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19) |
| InChIKey | JISUWGUTYVGVCN-UHFFFAOYSA-N |
| Mol Weight | 276.29 g/mol |
| Molecular Formula | C14H16N2O4 |
| Exact Mass | 276.111007 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3npp34OwyYb |
|---|---|
| Name | Melatonine, 2-carboxy- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 276.111006999 u |
| Formula | C14H16N2O4 |
| InChI | InChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19) |
| InChIKey | JISUWGUTYVGVCN-UHFFFAOYSA-N |
| SMILES | C12=C(C=C(C=C2)OC)C(CCNC(C)=O)=C(N1)C(O)=O |