Theophylline
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001340
Dataset description:
This MassBank record with Accession MSBNK-Waters-WA001340 contains the MS mass spectrum of Theophylline with the InChIkey ZFXYFBGIUFBOJW-UHFFFAOYSA-N.
Source: Theophylline
Chemical Info
| InChI | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2 |
| InChI Key | ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
| Molecular Formula | C7H8N4O2 |
| Exact Mass | 180.065 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) |
| Id | db0ab8cb-9166-4283-bac9-51f3ff1ec6f2 |
| Package id | msbnk-waters-wa001340 |
| Resource type | HTML |
| State | active |