| SpectraBase Spectrum ID |
4aK65L0llum |
| Name |
4-Nitrobenzoic acid, 2,6-dimethylnon-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/c1-5-6-14(4)17(12-7-13(2)3)23-18(20)15-8-10-16(11-9-15)19(21)22/h8-11,14,17H,2,5-6H2,1,3-4H3 |
| InChIKey |
YRJKPMMKGGFGRH-UHFFFAOYSA-N |
| SMILES |
C1=C(C=CC(=C1)C(OC(C#CC(=C)C)C(CCC)C)=O)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.869838 |
