| SpectraBase Spectrum ID |
97qjbkSG3Qi |
| Name |
Anti-4-nitro-3-phenylhexanal |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
221.105193344 u |
| Formula |
C12H15NO3 |
| InChI |
InChI=1S/C12H15NO3/c1-2-12(13(15)16)11(8-9-14)10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/t11-,12-/m1/s1 |
| InChIKey |
GMHCNVBDYWBRTC-VXGBXAGGSA-N |
| Molecular Weight |
221.256 g/mol |
| SMILES |
[C@](CC)([C@@](C1=CC=CC=C1)(CC=O)[H])([N+](=O)[O-])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968259 |
