Metabolite N-dealkyl flupentixol

Name
N-dealkyl flupentixol
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 390.47
Monoisotopic: 390.137754347
Chemical Formula
C21H21F3N2S
InChI Key
DEOBVMMGNRUIPT-BNCCVWRVSA-N
InChI
InChI=1S/C21H21F3N2S/c22-21(23,24)15-7-8-20-18(14-15)16(17-4-1-2-6-19(17)27-20)5-3-11-26-12-9-25-10-13-26/h1-2,4-8,14,25H,3,9-13H2/b16-5-
IUPAC Name
1-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine
SMILES
[H]\C(CCN1CCNCC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0009000000-f84e49b8a2af0e1d24aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-d7ce7d9e091a0ea17432
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-0009000000-a8836781726044c55ba2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0039000000-7d6901017068cfd4f915
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-71d284d6aa06cf85ab63
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xu-0092000000-8bb55786977aaacf88b3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.1436
predicted
DeepCCS 1.0 (2019)
[M+H]+186.50159
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.4507
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP4.8Chemaxon
pKa (Strongest Basic)9.26Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area15.27 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity116.58 m3·mol-1Chemaxon
Polarizability39.6 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon