Metabolite 1-Methylxanthine

Name

1-Methylxanthine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7EE8WCA32U

CAS number

Not Available

Weight

Average: 166.1374
Monoisotopic: 166.049075456

Chemical Formula

C₆H₆N₄O₂

InChI Key

MVOYJPOZRLFTCP-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)

IUPAC Name

1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CN1C(=O)NC2=C(NC=N2)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0apr-3900000000-88bd492326591e730086
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-2cd0d37273ba356fe66e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-dc3c4cc5a8338046d18a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03yi-4900000000-5801cbc4a51368e2c6b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-dc587623303c5a00a253
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-2bd8780d15eabc94f4c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9100000000-aee3c683f61259cb2c74

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	132.5868682	predicted	DarkChem Lite v0.1.0
[M-H]-	134.3936589	predicted	DarkChem Standard v0.1.0
[M-H]-	132.8097682	predicted	DarkChem Lite v0.1.0
[M-H]-	132.8880682	predicted	DarkChem Lite v0.1.0
[M-H]-	123.71677	predicted	DeepCCS 1.0 (2019)
[M+H]+	133.3491682	predicted	DarkChem Lite v0.1.0
[M+H]+	133.2408682	predicted	DarkChem Lite v0.1.0
[M+H]+	133.1360682	predicted	DarkChem Lite v0.1.0
[M+H]+	133.2913682	predicted	DarkChem Lite v0.1.0
[M+H]+	126.83552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	132.8670682	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.9287682	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.9370682	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.8935682	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.10371	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties