CID 101657396

10-dechlorodysideathiazole

Structural Information

Molecular Formula
C13H17Cl5N2OS
SMILES
C[C@@H](C[C@@H](C1=NC=CS1)NC(=O)C[C@H](C)C(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C13H17Cl5N2OS/c1-7(11(14)15)5-10(21)20-9(12-19-3-4-22-12)6-8(2)13(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21)/t7-,8-,9-/m0/s1
InChIKey
UITZQFPPPVQMTF-CIUDSAMLSA-N
Compound name
(3S)-4,4-dichloro-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

423.9504 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.95768 188.3
[M+Na]+ 446.93962 191.7
[M-H]- 422.94312 186.3
[M+NH4]+ 441.98422 199.2
[M+K]+ 462.91356 187.1
[M+H-H2O]+ 406.94766 184.7
[M+HCOO]- 468.94860 175.9
[M+CH3COO]- 482.96425 221.4
[M+Na-2H]- 444.92507 181.0
[M]+ 423.94985 189.2
[M]- 423.95095 189.2
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.