| SpectraBase Compound ID | Kei3EnCCrir |
|---|---|
| InChI | InChI=1S/C18H22N2O3/c21-15-3-1-14(2-4-16(15)22)19-17(23)20-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,21,22)(H2,19,20,23)/t11-,12+,13-,18- |
| InChIKey | XOFCXZIARGFOBX-MCXHQAMOSA-N |
| Mol Weight | 314.39 g/mol |
| Molecular Formula | C18H22N2O3 |
| Exact Mass | 314.163043 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1eSuYH0dQGl |
|---|---|
| Name | N-(1-Adamantyl)-N'-(5-tropolonyl)urea |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.163042573 u |
| Formula | C18H22N2O3 |
| InChI | InChI=1S/C18H22N2O3/c21-15-3-1-14(2-4-16(15)22)19-17(23)20-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,21,22)(H2,19,20,23)/t11-,12+,13-,18- |
| InChIKey | XOFCXZIARGFOBX-MCXHQAMOSA-N |
| Molecular Weight | 314.385 g/mol |
| SMILES | C12(NC(NC3=CC=C(O)C(C=C3)=O)=O)C[C@]3(C[C@@](C1)(C[C@@](C2)(C3)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.893961 |