RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205021
RefMet name	Thiothixene
Synonyms	PubChem Synonyms
Exact mass	443.170119 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C23H29N3O2S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43607 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	GFBKORZTTCHDGY-UWVJOHFNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)S(=O)(=O)c1ccc2c(c1)/C(=CCCN1CCN(C)CC1)/c1ccccc1S2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzothiopyrans
Sub Class	1-benzothiopyrans
Distribution of Thiothixene in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Thiothixene
External Links
Pubchem CID	941651
ChEBI ID	9571
HMDB ID	HMDB0015560
Chemspider ID	819430
EPA CompTox	DTXCID203658
Spectral data for Thiothixene standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)