Metabolite Methyl selenic acid

Name
Methyl selenic acid
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 111.013
Monoisotopic: 111.942737
Chemical Formula
CH4OSe
InChI Key
UFBVEWIZXZVVOD-UHFFFAOYSA-N
InChI
InChI=1S/CH4OSe/c1-3-2/h2H,1H3
IUPAC Name
methane-SeO-selenoperoxol
SMILES
C[Se]O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-942e1b111fd356b4baf3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-cb7e816cb45a2a392b8a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-a72e0e44b6fd1d732c39
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-ccb5ef786754a09364b7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-606dfd0c6efd2d5dbae5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-a72e0e44b6fd1d732c39
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-118.01471
predicted
DeepCCS 1.0 (2019)
[M+H]+119.84397
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.13786
predicted
DeepCCS 1.0 (2019)
ChemSpider
8351619
ChEBI
77062
Predicted Properties
PropertyValueSource
Water Solubility206.0 mg/mLALOGPS
logP-0.81ALOGPS
logP-0.36Chemaxon
logS0.27ALOGPS
pKa (Strongest Acidic)13.6Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity21.46 m3·mol-1Chemaxon
Polarizability5.63 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon