CID 139594434

Hexythiazox metabolite pt-1-5

Structural Information

Molecular Formula
C17H19ClN2O3S
SMILES
CC1C(SC(=O)N1C(=O)NC2CCCC(=O)C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H19ClN2O3S/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/h5-8,10,13,15H,2-4,9H2,1H3,(H,19,22)
InChIKey
BVYIEMMNRXTJDM-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-4-methyl-2-oxo-N-(3-oxocyclohexyl)-1,3-thiazolidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

366.0805 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08778 183.2
[M+Na]+ 389.06972 193.7
[M+NH4]+ 384.11432 190.4
[M+K]+ 405.04366 187.0
[M-H]- 365.07322 187.4
[M+Na-2H]- 387.05517 187.7
[M]+ 366.07995 186.3
[M]- 366.08105 186.3
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.