SpectraBase Spectrum ID |
Hjm9Do6MlLn |
Name |
5-Bromocyclohepta[A]phenalene-6,12-dione |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
335.978592528 u |
Formula |
C18H9BrO2 |
InChI |
InChI=1S/C18H9BrO2/c19-14-9-11-5-3-6-12-16(11)13(18(14)21)8-10-4-1-2-7-15(20)17(10)12/h1-9H |
InChIKey |
TVWVXWJLJQDAEL-UHFFFAOYSA-N |
Molecular Weight |
337.172 g/mol |
SMILES |
C12=C3C(C=CC=C3C=C(C1=O)Br)=C1C(=C2)C=CC=CC1=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.903607 |