Metabolite Etoperidone M13

Name
Etoperidone M13
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 227.264
Monoisotopic: 227.126991419
Chemical Formula
C10H17N3O3
InChI Key
VRLDBNNYMNMXEB-UHFFFAOYSA-N
InChI
InChI=1S/C10H17N3O3/c1-4-8-11-13(7-6-9(14)16-3)10(15)12(8)5-2/h4-7H2,1-3H3
IUPAC Name
methyl 3-(3,4-diethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoate
SMILES
CCN1C(=O)N(CCC(=O)OC)N=C1CC
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0980000000-719e835a21862b7273bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-f8952aa7a9a6d15a8ed5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0296-1900000000-00eb1239ba069ce08c4c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3910000000-0217429a5df93c88ebdd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9700000000-b00176c1ab4ca31b17c6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-5eb26bdfcacdacfce91f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-144.19206
predicted
DeepCCS 1.0 (2019)
[M+H]+146.58763
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.04826
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.2 mg/mLALOGPS
logP0.3ALOGPS
logP0.81Chemaxon
logS-1.6ALOGPS
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area62.21 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity57.89 m3·mol-1Chemaxon
Polarizability24.15 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon