| SpectraBase Spectrum ID |
687mbuYnhAO |
| Name |
2-Bromobezoic acid, 2-adamantyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.056842850 u |
| Formula |
C17H19BrO2 |
| InChI |
InChI=1S/C17H19BrO2/c18-15-4-2-1-3-14(15)17(19)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2/t10-,11+,12-,13+,16- |
| InChIKey |
HGDISVYMDZKDJK-QXBYOMFKSA-N |
| Molecular Weight |
335.241 g/mol |
| SMILES |
[C@]12(C[C@@]3(C[C@](C2OC(=O)C2=C(C=CC=C2)Br)(C[C@](C1)(C3)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.930524 |
