Metabolite Dehydroxyzyleuton

Name
Dehydroxyzyleuton
Description
Not Available
Structure
Synonyms
Not Available
UNII
XT4JU9PDN5
CAS number
Not Available
Weight
Average: 220.291
Monoisotopic: 220.067033706
Chemical Formula
C11H12N2OS
InChI Key
CKVDCQYUEYONIA-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)
IUPAC Name
N-[1-(1-benzothiophen-2-yl)ethyl]carbamimidic acid
SMILES
CC(NC(O)=N)C1=CC2=CC=CC=C2S1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03dl-7920000000-93d33a30235fe8df1f8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9200000000-64fc8c5feb310d0e8484
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0920000000-147401b0b5be4e6cc58e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fu-4900000000-e49402000ea5455c4647
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-8b0bfc3b31be4b211778
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-1900000000-194b78e7568d62a5fa9f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-5900000000-dfba7c74db0d636fb1c2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.9890964
predicted
DarkChem Lite v0.1.0
[M-H]-139.40771
predicted
DeepCCS 1.0 (2019)
[M+H]+156.7475964
predicted
DarkChem Lite v0.1.0
[M+H]+141.76572
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.8465964
predicted
DarkChem Lite v0.1.0
[M+Na]+149.39389
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013970
ChemSpider
8280407
ChEBI
173632
ChEMBL
CHEMBL58196
Predicted Properties
PropertyValueSource
Water Solubility0.0195 mg/mLALOGPS
logP2.28ALOGPS
logP1.3Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)-0.95Chemaxon
pKa (Strongest Basic)15Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area56.11 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity71.13 m3·mol-1Chemaxon
Polarizability23.05 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon