CID 139598123

Hexythiazox metabolite pt-1-4

Structural Information

Molecular Formula
C17H21ClN2O3S
SMILES
CC1C(SC(=O)N1C(=O)NC2CCCC(C2)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H21ClN2O3S/c1-10-15(11-5-7-12(18)8-6-11)24-17(23)20(10)16(22)19-13-3-2-4-14(21)9-13/h5-8,10,13-15,21H,2-4,9H2,1H3,(H,19,22)
InChIKey
YYJAZEZUXISPLL-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-N-(3-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10341 185.6
[M+Na]+ 391.08535 191.2
[M-H]- 367.08885 192.3
[M+NH4]+ 386.12995 198.9
[M+K]+ 407.05929 185.2
[M+H-H2O]+ 351.09339 179.0
[M+HCOO]- 413.09433 192.6
[M+CH3COO]- 427.10998 211.2
[M+Na-2H]- 389.07080 180.1
[M]+ 368.09558 183.7
[M]- 368.09668 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.