| SpectraBase Spectrum ID |
8Kn07Fqm8Hc |
| Name |
3-Methyl-1,5-dinitro-1,2,3,4,5,6-hexahydro-1,5-methano-3-benzoazocine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
277.106255971 u |
| Formula |
C13H15N3O4 |
| InChI |
InChI=1S/C13H15N3O4/c1-14-8-12(15(17)18)6-10-4-2-3-5-11(10)13(7-12,9-14)16(19)20/h2-5H,6-9H2,1H3 |
| InChIKey |
OTKCZBSQXUSGBP-UHFFFAOYSA-N |
| SMILES |
C12(N(=O)=O)CN(C)CC(N(=O)=O)(CC3=CC=CC=C23)C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956447 |
