Metabolite Methimazole Dihydrodiol Metabolite

Name

Methimazole Dihydrodiol Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 148.18
Monoisotopic: 148.03064868

Chemical Formula

C₄H₈N₂O₂S

InChI Key

PMLULKKCEWWGHV-UHFFFAOYSA-N

InChI

InChI=1S/C4H8N2O2S/c1-6-3(8)2(7)5-4(6)9/h2-3,7-8H,1H3,(H,5,9)

IUPAC Name

1-methyl-2-sulfanyl-4,5-dihydro-1H-imidazole-4,5-diol

SMILES

CN1C(O)C(O)N=C1S

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-11b355939b25b4d3624b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-ca6e816fde3ddadd1f9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h37-9700000000-2ff49fa682d27a6c766f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-427e27bf7ad9f3c2f373
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-9dfe1f0b3981899eb393
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-4aeca867cbe83b166118

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	126.4967054	predicted	DarkChem Lite v0.1.0
[M-H]-	121.61107	predicted	DeepCCS 1.0 (2019)
[M+H]+	127.5304054	predicted	DarkChem Lite v0.1.0
[M+H]+	123.7202	predicted	DeepCCS 1.0 (2019)
[M+Na]+	127.0355054	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.16856	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties