| SpectraBase Compound ID | IuObwszGkII |
|---|---|
| InChI | InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1 |
| InChIKey | PMGQWSIVQFOFOQ-YKVZVUFRSA-N |
| Mol Weight | 459.97 g/mol |
| Molecular Formula | C25H30ClNO5 |
| Exact Mass | 459.181251 g/mol |
Raman Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | JEkHyfu2f5A |
|---|---|
| Name | Clemastine fumarate in kbr |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 459.181250765 u |
| Formula | C25H30ClNO5 |
| InChI | InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1 |
| InChIKey | PMGQWSIVQFOFOQ-YKVZVUFRSA-N |
| Molecular Weight | 459.970 g/mol |
| SMILES | C1CN([C@](C1)(CCO[C@@](C=1C=CC(Cl)=CC1)(C=1C=CC=CC1)C)[H])C.OC(\C=C\C(=O)O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.945026 |