Metabolite dimethadione

Name

dimethadione

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

ALU9NPM703

CAS number

Not Available

Weight

Average: 129.114
Monoisotopic: 129.042593095

Chemical Formula

C₅H₇NO₃

InChI Key

JYJFNDQBESEHJQ-UHFFFAOYSA-N

InChI

InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)

IUPAC Name

4-hydroxy-5,5-dimethyl-2,5-dihydro-1,3-oxazol-2-one

SMILES

CC1(C)OC(=O)N=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052f-9200000000-870ddcc66615b8b52da4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9200000000-be4556b115c63a9e39ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-df96dac5fbddc34f2914
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-86f70a41af86b5b87f26
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053u-9000000000-73ae5b0e68fbb02cdd99
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-ba58f2b1ec36f4e5f05a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-3c818955a60c59b96f32

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	122.449621	predicted	DarkChem Lite v0.1.0
[M-H]-	122.529121	predicted	DarkChem Lite v0.1.0
[M-H]-	129.75468	predicted	DeepCCS 1.0 (2019)
[M+H]+	123.170721	predicted	DarkChem Lite v0.1.0
[M+H]+	123.362221	predicted	DarkChem Lite v0.1.0
[M+H]+	131.78844	predicted	DeepCCS 1.0 (2019)
[M+Na]+	122.818821	predicted	DarkChem Lite v0.1.0
[M+Na]+	122.671821	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.7274	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties