| SpectraBase Spectrum ID |
8dsdbOHrgqg |
| Name |
2-Acetoxy-10-(4-nitrobenzyl)-1,2,3,4,5,6-hexahydro-2,6-methano-1-benzoxacine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
367.141972775 u |
| Formula |
C21H21NO5 |
| InChI |
InChI=1S/C21H21NO5/c1-14(23)26-21-11-3-5-17(13-21)19-6-2-4-16(20(19)27-21)12-15-7-9-18(10-8-15)22(24)25/h2,4,6-10,17H,3,5,11-13H2,1H3 |
| InChIKey |
KVCPBMQQUDDJCV-UHFFFAOYSA-N |
| Molecular Weight |
367.401 g/mol |
| SMILES |
C12(OC=3C(CC4=CC=C(N(=O)=O)C=C4)=CC=CC3C(C1)CCC2)OC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.882937 |
