Metabolite 2-(4-ethyl-5-oxo-1,2,3,4-tetrazol-1-yl)acetaldehyde

Name
2-(4-ethyl-5-oxo-1,2,3,4-tetrazol-1-yl)acetaldehyde
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 156.145
Monoisotopic: 156.064725514
Chemical Formula
C5H8N4O2
InChI Key
RWVLUTFSOYZBDA-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N4O2/c1-2-8-5(11)9(3-4-10)7-6-8/h4H,2-3H2,1H3
IUPAC Name
2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetaldehyde
SMILES
CCN1N=NN(CC=O)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-6d206eefe48457a3b74d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5c-9100000000-eb31d7528044922e802d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00y0-9200000000-bb8a8566a7d69e331a55
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-bdc3b24a3d18a09d1a3b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-9000000000-cd36f79c9681564ca76c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-b056ddc59691f548cb47
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-122.323166
predicted
DeepCCS 1.0 (2019)
[M+H]+125.9721
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.561
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.78 mg/mLALOGPS
logP0.04ALOGPS
logP0.62Chemaxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.23Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area65.34 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity40.67 m3·mol-1Chemaxon
Polarizability14.17 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon