| SpectraBase Compound ID | 9jbSrxei4zf |
|---|---|
| InChI | InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) |
| InChIKey | RYIGNEOBDRVTHA-UHFFFAOYSA-N |
| Mol Weight | 214.61 g/mol |
| Molecular Formula | C7H7ClN4O2 |
| Exact Mass | 214.025753 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | ETCUW0XlL7M |
|---|---|
| Name | 8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Alternate Name(s) | 1,3-Dimethyl-8-chloroxanthine 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl- 8-Chlorotheophylline 8-Chloranyl-1,3-dimethyl-7H-purine-2,6-dione 8-Chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione 8-Chloro-1,3-dimethyl-7H-purine-2,6-dione 8-Chloro-1,3-dimethyl-7H-purine-2,6-quinone 8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione Theophylline, 8-chloro- EINECS 201-590-4 NSC 6113 |
| CAS Registry Number | 85-18-7 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C7H7ClN4O2 |
| InChI | InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) |
| InChIKey | RYIGNEOBDRVTHA-UHFFFAOYSA-N |
| Molecular Weight | 214.612 g/mol |
| SMILES | [nH]1c2N(C(N(C(c2nc1Cl)=O)C)=O)C |
| SPLASH | splash10-02vi-9630000000-1ffa8dea80124d404b97 |
| Source of Spectrum | XD-1981-0-0 |
| Wiley ID | 1212951 |