| SpectraBase Compound ID | KHiIBvxcv1I |
|---|---|
| InChI | InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1 |
| InChIKey | RLANKEDHRWMNRO-UHFFFAOYSA-M |
| Mol Weight | 283.33 g/mol |
| Molecular Formula | C12H21N5O3 |
| Exact Mass | 283.16444 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Bl3nnlPw5vp |
|---|---|
| Name | Oxtriphylline in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 283.164439553 u |
| Formula | C12H21N5O3 |
| InChI | InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1 |
| InChIKey | RLANKEDHRWMNRO-UHFFFAOYSA-M |
| SMILES | C=1[N-]C=2C(N(C(N(C2N1)C)=O)C)=O.OCC[N+](C)(C)C |