CID 101657548

Dysideathiazole

Structural Information

Molecular Formula
C13H16Cl6N2OS
SMILES
C[C@@H](C[C@@H](C1=NC=CS1)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C13H16Cl6N2OS/c1-7(12(14,15)16)5-9(11-20-3-4-23-11)21-10(22)6-8(2)13(17,18)19/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)/t7-,8-,9-/m0/s1
InChIKey
LPYBRIPPTDYUEU-CIUDSAMLSA-N
Compound name
(3S)-4,4,4-trichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.91144 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.91872 198.4
[M+Na]+ 480.90066 200.9
[M-H]- 456.90416 194.6
[M+NH4]+ 475.94526 207.2
[M+K]+ 496.87460 197.2
[M+H-H2O]+ 440.90870 194.7
[M+HCOO]- 502.90964 180.8
[M+CH3COO]- 516.92529 225.4
[M+Na-2H]- 478.88611 190.9
[M]+ 457.91089 196.3
[M]- 457.91199 196.3
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.