| SpectraBase Spectrum ID |
KznAXB11DaP |
| Name |
6-Hydroxy-3-(bromomethyl)-2,3-dihydro-1H-indole-1-carboxylic acid, 2,2,2-trichloro-1,1-dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
428.930089444 u |
| Formula |
C14H15BrCl3NO3 |
| InChI |
InChI=1S/C14H15BrCl3NO3/c1-13(2,14(16,17)18)22-12(21)19-7-8(6-15)10-4-3-9(20)5-11(10)19/h3-5,8,20H,6-7H2,1-2H3 |
| InChIKey |
SHLLFVAOJJGOSP-UHFFFAOYSA-N |
| Molecular Weight |
431.541 g/mol |
| SMILES |
C(N1C2=C(C=CC(=C2)O)C(C1)CBr)(OC(C(Cl)(Cl)Cl)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.929755 |
