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Details of Theophylline (1TMS)

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Role Analyte
nameTheophylline (1TMS)
MPIMP IDA193019
isotopomerambient
formulaC10H16N4O2Si
molecular mass252.346
monoisotopic mass252.10425
InChIInChI=1S/C10H16N4O2Si/c1-12-8-7(9(15)13(2)10(12)16)14(6-11-8)17(3,4)5/h6H,1-5H3
InChIKeyKPBTTYFAGBODJB-UHFFFAOYSA-N
substructure TMS1
substructure TBS0
substructure H3ON0
substructure CH3O0
retention index (VAR5 method, n-alkanes C10–C36)1,936.78
application/atom+xmlhttp://gmd.mpimp-golm.mpg.de/REST/gmd.svc/Analyte(guid%2746d33e5d-d48a-4ea2-bf46-c211a97705dd%27)

Synonyms of Theophylline (1TMS)

propertyvalue
ChemSpider ID536277
PubChem CID617069
synonymB001067
synonymTheophylline (1TMS)
4 synonym(s)

Metabolite mapped to Theophylline (1TMS)

Reference spectra of Theophylline (1TMS)

replicaentry datedetectionmethodspecies
17/19/2007 11:16:30 AM MDN35Reference Substance
27/19/2007 11:16:30 AM VAR5Reference Substance
2 spectrum(a)
compound timestamp information
deposited at 7/16/2007 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
last changed at 8/11/2011 by Hummel J., Max Planck Institute of Molecular Plant Physiology, Bioinformatics, Am Muehlenberg 1, D-14476 Golm, Germany
modified by users Hummel J.
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