Metabolite Methimazole Glyoxal Metabolite

Name

Methimazole Glyoxal Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K324J5K4HM

CAS number

Not Available

Weight

Average: 86.0892
Monoisotopic: 86.036779436

Chemical Formula

C₄H₆O₂

InChI Key

QSJXEFYPDANLFS-UHFFFAOYSA-N

InChI

InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

IUPAC Name

butane-2,3-dione

SMILES

CC(=O)C(C)=O

Reactions

Methimazole

Methimazole Epoxide Metabolite
- Methimazole Epoxide Metabolite
  
  Methimazole Dihydrodiol Metabolite
  - Methimazole Dihydrodiol Metabolite
    
    Methimazole Glyoxal Metabolite
  - Methimazole Dihydrodiol Metabolite
    
    Methimazole N-methyl Thiourea Metabolite
    - Methimazole N-methyl Thiourea Metabolite
      
      Methimazole Sulfenic Acid Metabolite (Open)
      - Methimazole Sulfenic Acid Metabolite (Open)
        
        Methimazole Sulfinic Acid Metabolite (Open)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9000000000-58f4b3973bdf0094a5e3
GC-MS Spectrum - EI-B	GC-MS	splash10-0006-9000000000-eeaaf8aa838a1d6a7dde
GC-MS Spectrum - EI-B	GC-MS	splash10-0006-9000000000-622030119adee3079d84
Mass Spectrum (Electron Ionization)	MS	splash10-0006-9000000000-8d1a3988261033033e03
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-000i-9000000000-4e7132ef8eb6971544b1
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-00r5-9000000000-0cc5c90a4394d550268f
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-06dj-9000000000-a74bfecfcdb93a5c3e07
MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	LC-MS/MS	splash10-0006-9000000000-eeaaf8aa838a1d6a7dde
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	LC-MS/MS	splash10-0006-9000000000-171c3774c90fd50b6d6b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-9000000000-da719df20be18bd750d7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-38aa57a1614bfc78b6d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-93e13dfc1e3f9bede9ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-9000000000-786afdcd88e6475101b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-275a11b0ddb9c745e6b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-efdd5bea0f47ea4ba62b
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	109.4117043	predicted	DarkChem Lite v0.1.0
[M-H]-	109.4837043	predicted	DarkChem Lite v0.1.0
[M-H]-	109.5317043	predicted	DarkChem Lite v0.1.0
[M-H]-	109.3400043	predicted	DarkChem Lite v0.1.0
[M-H]-	119.24768	predicted	DeepCCS 1.0 (2019)
[M+H]+	110.1211043	predicted	DarkChem Lite v0.1.0
[M+H]+	110.1016043	predicted	DarkChem Lite v0.1.0
[M+H]+	110.1046043	predicted	DarkChem Lite v0.1.0
[M+H]+	110.1088043	predicted	DarkChem Lite v0.1.0
[M+H]+	121.14309	predicted	DeepCCS 1.0 (2019)
[M+Na]+	109.7174043	predicted	DarkChem Lite v0.1.0
[M+Na]+	109.8166043	predicted	DarkChem Lite v0.1.0
[M+Na]+	109.6773043	predicted	DarkChem Lite v0.1.0
[M+Na]+	109.7129043	predicted	DarkChem Lite v0.1.0
[M+Na]+	129.17882	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0003407
KEGG Compound: C00741
ChemSpider: 630
BindingDB: 22725
ChEBI: 16583
ChEMBL: CHEMBL365809
ZINC: ZINC000001532732
PDBe Ligand: BUO

Predicted Properties

Property	Value	Source
Water Solubility	129.0 mg/mL	ALOGPS
logP	0.07	ALOGPS
logP	0.4	Chemaxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	15.98	Chemaxon
pKa (Strongest Basic)	-8.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	34.14 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	21.54 m³·mol^-1	Chemaxon
Polarizability	8.41 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Methimazole Glyoxal Metabolite

Structure for Methimazole Glyoxal Metabolite

Collision Cross Sections (CCS)