7-(2-Chloroethyl)theophylline

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Systematic / IUPAC Name: 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

ID: Reference1753

Other Names: Theophylline, 7-(2-chloroethyl)-;
β-Chloroethyltheophylline;
7-(β-Chlorethyl)theophylline;
1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-;
7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione ; more

Formula: C9H11ClN4O2

Spectral Data

7-(2-Chloroethyl)theophylline mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 73
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 12/1/2014 4:44:16 PM
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Identificators

InChI InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChI Key QCIARNIKNKKHFH-UHFFFAOYSA-N
Canonical SMILES CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl
CAS 5878615
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Other Names Theophylline, 7-(2-chloroethyl)-;
β-Chloroethyltheophylline;
7-(β-Chlorethyl)theophylline;
1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-;
7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione;
7-(2-Chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;
7-(2-Chloroethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione;
Benaphyllin;
Eupnophile

In Other Databases

PubChem 1882
ChemIDPlus 005878615
ChemSpider 1811
ChEMBL CHEMBL23903