| SpectraBase Spectrum ID |
5nSCISotb3Q |
| Name |
Dimethylmalonic acid, 2-bromo-4-fluorophenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
332.005950090 u |
| Formula |
C13H14BrFO4 |
| InChI |
InChI=1S/C13H14BrFO4/c1-4-18-11(16)13(2,3)12(17)19-10-6-5-8(15)7-9(10)14/h5-7H,4H2,1-3H3 |
| InChIKey |
BTIHOIGJBJUHMU-UHFFFAOYSA-N |
| Molecular Weight |
333.153 g/mol |
| SMILES |
C1(=CC=C(C(=C1)Br)OC(=O)C(C)(C)C(OCC)=O)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.90806 |
