| SpectraBase Spectrum ID |
ItvkoQOk9xR |
| Name |
Cyclopropane-1,1-dicarboxylic acid, 2-benzoyl-3-(4-bromophenyl)-2-ethyl-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.057236771 u |
| Formula |
C22H21BrO5 |
| InChI |
InChI=1S/C22H21BrO5/c1-4-21(18(24)15-8-6-5-7-9-15)17(14-10-12-16(23)13-11-14)22(21,19(25)27-2)20(26)28-3/h5-13,17H,4H2,1-3H3 |
| InChIKey |
CSUOQOAYHSWOFO-UHFFFAOYSA-N |
| Molecular Weight |
445.309 g/mol |
| SMILES |
C1(C(C(=O)C=2C=CC=CC2)(CC)C1C1=CC=C(C=C1)Br)(C(=O)OC)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.837688 |
