| SpectraBase Spectrum ID |
DThgHGOp1eK |
| Name |
(.+/-.)-N-propyl-3,4-methylenedioxyamphetamine, N-(heptafluorobutyryl) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
417.117490582 u |
| Formula |
C17H18F7NO3 |
| InChI |
InChI=1S/C17H18F7NO3/c1-3-6-25(14(26)15(18,19)16(20,21)17(22,23)24)10(2)7-11-4-5-12-13(8-11)28-9-27-12/h4-5,8,10H,3,6-7,9H2,1-2H3 |
| InChIKey |
ZIOMOBLMUABWIU-UHFFFAOYSA-N |
| Molecular Weight |
417.324 g/mol |
| SMILES |
C1(=CC=C2C(=C1)OCO2)CC(C)N(CCC)C(C(F)(F)C(F)(F)C(F)(F)F)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.804905 |
