Theobromine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01151801
Dataset description:
This MassBank record with Accession MSBNK-Eawag-EQ01151801 contains the MS2 mass spectrum of Theobromine with the InChIkey YAPQBXQYLJRXSA-UHFFFAOYSA-N.
Source: Theobromine
Chemical Info
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
|---|---|
| SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
| InChI Key | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Molecular Formula | C7H8N4O2 |
| Exact Mass | 180.065 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | February 9, 2025 |
| Metadata last updated | February 9, 2025 |
| Created | February 9, 2025 |
| Format | HTML |
| License | Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | 96586794-0cb6-406e-8c1c-d8319604d1e0 |
| Package id | msbnk-eawag-eq01151801 |
| Resource type | HTML |
| State | active |