| SpectraBase Spectrum ID |
FA4UcZchBH2 |
| Name |
(3S,4R)-3-Isopropyl-4-(nitromethyl)chroman-2-ol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
251.115758027 u |
| Formula |
C13H17NO4 |
| InChI |
InChI=1S/C13H17NO4/c1-8(2)12-10(7-14(16)17)9-5-3-4-6-11(9)18-13(12)15/h3-6,8,10,12-13,15H,7H2,1-2H3/t10-,12-,13?/m0/s1 |
| InChIKey |
NSWGODNIBQBWCV-QDYONFDCSA-N |
| Molecular Weight |
251.282 g/mol |
| SMILES |
C1(OC=2C=CC=CC2[C@](C[N+](=O)[O-])([C@@]1(C(C)C)[H])[H])O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.908634 |
