| SpectraBase Spectrum ID |
LN5Ets6jfiq |
| Name |
3-Methoxyestra-1,3,5(10),16-tetraene-17-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
293.177964364 u |
| Formula |
C20H23NO |
| InChI |
InChI=1S/C20H23NO/c1-20-10-9-17-16-7-5-15(22-2)11-13(16)3-6-18(17)19(20)8-4-14(20)12-21/h4-5,7,11,17-19H,3,6,8-10H2,1-2H3/t17-,18-,19+,20-/m1/s1 |
| InChIKey |
ZJSJATZOQCCLMX-YSTOQKLRSA-N |
| SMILES |
C=1(C=CC=2[C@]3(CC[C@@]4(C(=CC[C@]4([C@@]3(CCC2C1)[H])[H])C#N)C)[H])OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.819235 |
