| SpectraBase Compound ID | LtWMiM91thw |
|---|---|
| InChI | InChI=1S/C18H25FN4O2/c1-4-12(19)9-10-23-14-8-6-5-7-13(14)16(22-23)18(25)21-15(11(2)3)17(20)24/h5-8,11-12,15H,4,9-10H2,1-3H3,(H2,20,24)(H,21,25)/t12?,15-/m1/s1 |
| InChIKey | SNFDFYWXKBFWTO-UHFFFAOYSA-N |
| Mol Weight | 348.42 g/mol |
| Molecular Formula | C18H25FN4O2 |
| Exact Mass | 348.196154 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1cYL33T1bQG |
|---|---|
| Name | ab-Pinaca N-(3-fluoropentyl) isomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.196154222 u |
| Formula | C18H25FN4O2 |
| InChI | InChI=1S/C18H25FN4O2/c1-4-12(19)9-10-23-14-8-6-5-7-13(14)16(22-23)18(25)21-15(11(2)3)17(20)24/h5-8,11-12,15H,4,9-10H2,1-3H3,(H2,20,24)(H,21,25) |
| InChIKey | SNFDFYWXKBFWTO-UHFFFAOYSA-N |
| Molecular Weight | 348.422 g/mol |
| SMILES | C1=C2C(=CC=C1)N(N=C2C(N[C@](C(C)C)(C(N)=O)[H])=O)CCC(CC)F |