CID 139596603

Hexythiazox metabolite pt-1-8

Structural Information

Molecular Formula

C₁₇H₂₁ClN₂O₃S

SMILES

CC1C(SC(=O)N1C(=O)NC2CCC(CC2)O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H21ClN2O3S/c1-10-15(11-2-4-12(18)5-3-11)24-17(23)20(10)16(22)19-13-6-8-14(21)9-7-13/h2-5,10,13-15,21H,6-9H2,1H3,(H,19,22)

InChIKey

PKHGZSQOESPFGS-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-N-(4-hydroxycyclohexyl)-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 368.09613 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.103406	185.6
[M+Na]+	391.085348	191.2
[M-H]-	367.088854	192.3
[M+NH4]+	386.129953	198.9
[M+K]+	407.059288	185.2
[M+H-H2O]+	351.093390	179.0
[M+HCOO]-	413.094331	192.6
[M+CH3COO]-	427.109981	211.2
[M+Na-2H]-	389.070796	180.1
[M]+	368.09558142	183.7
[M]-	368.09667858	183.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.