| SpectraBase Spectrum ID |
Bkqa4tCeKCn |
| Name |
Diethyl (E)-2-bromo-8-methoxy-12-phenyl-1,11-dodecadienee-6-yne-4,4-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
490.135487093 u |
| Formula |
C25H31BrO5 |
| InChI |
InChI=1S/C25H31BrO5/c1-5-30-23(27)25(19-20(3)26,24(28)31-6-2)18-12-17-22(29-4)16-11-10-15-21-13-8-7-9-14-21/h7-10,13-15,22H,3,5-6,11,16,18-19H2,1-2,4H3/b15-10+ |
| InChIKey |
DBBZYFOSFVRNPI-XNTDXEJSSA-N |
| Molecular Weight |
491.422 g/mol |
| SMILES |
C(C(=O)OCC)(C(=O)OCC)(CC(=C)Br)CC#CC(OC)CC\C=C\C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972208 |
