Isocaffeine

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Systematic / IUPAC Name: 1,3,9-Trimethyl-3,9-dihydro-1H-purine-2,6-dione

ID: Reference769

Other Names: 1,3,9-Trimethylxanthine;
2,6-Dihydroxy-1,3,9-trimethylpurine

Formula: C8H10N4O2

Spectral Data

Isocaffeine 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 75
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/6/2015 10:37:52 AM
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Identificators

InChI InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
InChI Key LPHGQDQBBGAPDZ-UHFFFAOYSA-N
Canonical SMILES CN1C=NC2=C1N(C(=O)N(C2=O)C)C
CAS 519324
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Other Names 1,3,9-Trimethylxanthine;
2,6-Dihydroxy-1,3,9-trimethylpurine

In Other Databases

PubChem 1326
ChemSpider 1286
Wikipedia Isocoffein (DE)
ChemIDPlus 000519324
ChEMBL CHEMBL74063