| SpectraBase Spectrum ID |
CUeTnMJxexr |
| Name |
(1R,4Z)-4-Chloro-1-hydroxy-1-(4-fluorophenyl)hept-4-en-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
256.066635552 u |
| Formula |
C13H14ClFO2 |
| InChI |
InChI=1S/C13H14ClFO2/c1-2-3-11(14)13(17)8-12(16)9-4-6-10(15)7-5-9/h3-7,12,16H,2,8H2,1H3/b11-3-/t12-/m1/s1 |
| InChIKey |
HQVCJPQSMRUTOW-CTPBAPBTSA-N |
| Molecular Weight |
256.704 g/mol |
| SMILES |
C(C[C@](C=1C=CC(=CC1)F)(O)[H])(\C(=C\CC)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.90972 |
