![1,4-Dimethylbenzo[A]pyrene](/api/spectrum/Gxkw09m7a8v/structure.png?h=300&w=458 "1,4-Dimethylbenzo[A]pyrene")
| SpectraBase Compound ID | Ggsvdx30kLH |
|---|---|
| InChI | InChI=1S/C22H16/c1-13-7-8-18-14(2)11-16-12-15-5-3-4-6-19(15)20-10-9-17(13)22(18)21(16)20/h3-12H,1-2H3 |
| InChIKey | COUWIODFWWMEFK-UHFFFAOYSA-N |
| Mol Weight | 280.37 g/mol |
| Molecular Formula | C22H16 |
| Exact Mass | 280.125201 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | Gxkw09m7a8v |
|---|---|
| Name | 1,4-Dimethylbenzo[A]pyrene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.125200515 u |
| Formula | C22H16 |
| InChI | InChI=1S/C22H16/c1-13-7-8-18-14(2)11-16-12-15-5-3-4-6-19(15)20-10-9-17(13)22(18)21(16)20/h3-12H,1-2H3 |
| InChIKey | COUWIODFWWMEFK-UHFFFAOYSA-N |
| SMILES | CC=1C=2C=3C=4C(=CC5=C(C=CC=C5)C4C=CC3C(=CC2)C)C1 |
| Spectrum/Structure Validation Score (Raman) | 0.968075 |