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7-(2,3-Dihydroxypropyl)theophylline
SpectraBase Compound ID LWEC9ecvoJC
InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
Mol Weight 254.25 g/mol
Molecular Formula C10H14N4O4
Exact Mass 254.101505 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5V7HWvgH06K
Name Diprophylline
CAS Registry Number 479-18-5
Classification Pharmaceutical drug, broncholytic
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 254.101504943 u
Formula C10H14N4O4
InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 254.246 g/mol
Nominal Mass 254 u
Quality 996
Retention Index 2116
SMILES OCC(CN1C2=C(N(C(N(C2=O)C)=O)C)N=C1)O
SPLASH splash10-007o-6920000000-343019b7f002c00d6ee0
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Dihydroxypropyl-theophyllin Diphyllin 7-(2,3-Dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione
Technique GC/MS
Wiley ID DD2024_013992