| SpectraBase Spectrum ID |
ClkrxwiBZ46 |
| Name |
(2S,4S)-2-(1,3-Dioxo-2-isoindolyl)-4-nitropentanoic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
306.085186173 u |
| Formula |
C14H14N2O6 |
| InChI |
InChI=1S/C14H14N2O6/c1-8(16(20)21)7-11(14(19)22-2)15-12(17)9-5-3-4-6-10(9)13(15)18/h3-6,8,11H,7H2,1-2H3/t8-,11-/m0/s1 |
| InChIKey |
QWQDNTSDCCTIHV-KWQFWETISA-N |
| Molecular Weight |
306.274 g/mol |
| SMILES |
C1(N(C(C=2C=CC=CC12)=O)[C@@](C[C@@](N(=O)=O)(C)[H])(C(=O)OC)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.960646 |
