| SpectraBase Spectrum ID |
7NEAoSCRArw |
| Name |
2-Ethylamino-1-(3,4-methylenedioxyphenyl)pentan-1-one hfb/A -2H |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
443.096755136 u |
| Formula |
C18H16F7NO4 |
| InChI |
InChI=1S/C18H16F7NO4/c1-3-5-11(14(27)10-6-7-12-13(8-10)30-9-29-12)26(4-2)15(28)16(19,20)17(21,22)18(23,24)25/h5-8H,3-4,9H2,1-2H3/b11-5- |
| InChIKey |
GOQDZSXGUZDUOT-WZUFQYTHSA-N |
| Molecular Weight |
443.318 g/mol |
| SMILES |
C(C(C(N(\C(C(C=1C=C2C(=CC1)OCO2)=O)=C\CC)CC)=O)(F)F)(C(F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.856931 |
