Metabolite Etoperidone M16

Name
Etoperidone M16
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 241.247
Monoisotopic: 241.106255975
Chemical Formula
C10H15N3O4
InChI Key
INMSCIADIPEXDR-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N3O4/c1-4-12-9(7(2)14)11-13(10(12)16)6-5-8(15)17-3/h4-6H2,1-3H3
IUPAC Name
methyl 3-(3-acetyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoate
SMILES
CCN1C(=O)N(CCC(=O)OC)N=C1C(C)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0290000000-cc5240f6897bc1120c57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-3910000000-870f4277a34805737f92
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0790000000-e17d1ae0cdbc586b4224
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0910000000-8fdff2d3934e29952bc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9800000000-f845e8f8094a1e341d99
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-6900000000-7f5bee7e07a6a2ea22fe
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.3519
predicted
DeepCCS 1.0 (2019)
[M+H]+151.70988
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.21841
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.38 mg/mLALOGPS
logP-0.44ALOGPS
logP0.39Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.13Chemaxon
pKa (Strongest Basic)-5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area79.28 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity58.61 m3·mol-1Chemaxon
Polarizability24.25 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon