SpectraBase Spectrum ID |
JuR3hHaAYth |
Name |
3-(2,4-Dibromo-5-hydroxyphenyl)hexahydro-1-methyl-2H-azepin-2-one |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
374.946954725 u |
Formula |
C13H15Br2NO2 |
InChI |
InChI=1S/C13H15Br2NO2/c1-16-5-3-2-4-8(13(16)18)9-6-12(17)11(15)7-10(9)14/h6-8,17H,2-5H2,1H3 |
InChIKey |
OZRJIVUKAOHRHK-UHFFFAOYSA-N |
Molecular Weight |
377.076 g/mol |
SMILES |
OC=1C=C(C(=CC1Br)Br)C1CCCCN(C1=O)C |
Spectrum/Structure Validation Score (Raman) |
0.718141 |