Metabolite Promazine 5-sulfoxide

Name
Promazine 5-sulfoxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 300.418
Monoisotopic: 300.129633962
Chemical Formula
C17H20N2OS
InChI Key
KSHDHDWHIWBNHA-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
IUPAC Name
10-[3-(dimethylamino)propyl]-10H-5lambda4-phenothiazin-5-one
SMILES
CN(C)CCCN1C2=CC=CC=C2S(=O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9380000000-7d6a68e5a6c7a3a51d71
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4009000000-78993c014c3e007d4454
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-245dd7119bb438ff1844
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9i-9025000000-a26a025852ac9e93e1db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0090000000-cb58607de52302027e06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0390000000-fcc01be5e24d063e923a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-6090000000-d05313bd68735dcbf576
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.5478049
predicted
DarkChem Lite v0.1.0
[M-H]-161.52379
predicted
DeepCCS 1.0 (2019)
[M+H]+183.0747049
predicted
DarkChem Lite v0.1.0
[M+H]+163.88179
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.9498049
predicted
DarkChem Lite v0.1.0
[M+Na]+169.97493
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013938
ChemSpider
476589
ChEBI
145225
ChEMBL
CHEMBL3544857
Predicted Properties
PropertyValueSource
Water Solubility1.13 mg/mLALOGPS
logP1.87ALOGPS
logP2.56Chemaxon
logS-2.4ALOGPS
pKa (Strongest Basic)9.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.55 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity90.32 m3·mol-1Chemaxon
Polarizability33.51 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon