| SpectraBase Spectrum ID |
82Z4QL1MU39 |
| Name |
Benzeneacetic acid, 4-nitro-, 2,7-dimethyloct-1-en-3-yn-5-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
315.147058156 u |
| Formula |
C18H21NO4 |
| InChI |
InChI=1S/C18H21NO4/c1-13(2)5-10-17(11-14(3)4)23-18(20)12-15-6-8-16(9-7-15)19(21)22/h6-9,14,17H,1,11-12H2,2-4H3 |
| InChIKey |
WSVRONZAOIKFHC-UHFFFAOYSA-N |
| SMILES |
C(OC(CC(C)C)C#CC(C)=C)(CC=1C=CC(=CC1)N(=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.908765 |
