| SpectraBase Compound ID | 1LY6PxmtnjB |
|---|---|
| InChI | InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17) |
| InChIKey | QZBUWPVZSXDWSB-UHFFFAOYSA-N |
| Mol Weight | 244.29 g/mol |
| Molecular Formula | C14H16N2O2 |
| Exact Mass | 244.121178 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6J7jeuaR3RX |
|---|---|
| Name | Ergotamine - GC Artefact I |
| Alternate Name(s) | 3-(Phenylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3-Benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3-Benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)- |
| CAS Registry Number | 14705-60-3 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C14H16N2O2 |
| InChI | InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17) |
| InChIKey | QZBUWPVZSXDWSB-UHFFFAOYSA-N |
| Molecular Weight | 244.294 g/mol |
| SMILES | N1C(C(N2C(C1=O)CCC2)=O)Cc1ccccc1 |
| SPLASH | splash10-0fbc-5930000000-a0f15f09aec5dd78f80f |
| Source of Spectrum | CJ-0-19-3477 |
| Wiley ID | 1247178 |