| SpectraBase Spectrum ID |
DxbYdeZYBe8 |
| Name |
4-Nitrobenzoic acid (1S,2R)-2-ethoxycarbonyl-1-methylpropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
295.105587265 u |
| Formula |
C14H17NO6 |
| InChI |
InChI=1S/C14H17NO6/c1-4-20-13(16)9(2)10(3)21-14(17)11-5-7-12(8-6-11)15(18)19/h5-10H,4H2,1-3H3/t9-,10+/m1/s1 |
| InChIKey |
KJNRHLLONIWYQT-ZJUUUORDSA-N |
| Molecular Weight |
295.291 g/mol |
| SMILES |
C1(N(=O)=O)=CC=C(C(O[C@]([C@](C(=O)OCC)(C)[H])(C)[H])=O)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.985733 |
