| SpectraBase Spectrum ID |
3Lo30B9oE87 |
| Name |
Benzenepropanoic acid, beta-(nitromethyl)-, ethyl ester; hydrocinnamic acid, beta-(nitromethyl)-, ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
237.100107963 u |
| Formula |
C12H15NO4 |
| InChI |
InChI=1S/C12H15NO4/c1-2-17-12(14)8-11(9-13(15)16)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3 |
| InChIKey |
YUZFCLKAFDLCLM-UHFFFAOYSA-N |
| Molecular Weight |
237.255 g/mol |
| SMILES |
C1(=CC=CC=C1)C(CC(OCC)=O)C[N+]([O-])=O |
| Spectrum/Structure Validation Score (Raman) |
0.964398 |
