CID 3447415

3,3-di-me-n-(2,2,2-tri-cl-1-(((4-chloroanilino)carbothioyl)amino)et)butanamide

Structural Information

Molecular Formula
C15H19Cl4N3OS
SMILES
CC(C)(C)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C15H19Cl4N3OS/c1-14(2,3)8-11(23)21-12(15(17,18)19)22-13(24)20-10-6-4-9(16)5-7-10/h4-7,12H,8H2,1-3H3,(H,21,23)(H2,20,22,24)
InChIKey
ZHJUQUBSJPMEFR-UHFFFAOYSA-N
Compound name
3,3-dimethyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.0003 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.00758 193.9
[M+Na]+ 451.98952 197.9
[M-H]- 427.99302 194.7
[M+NH4]+ 447.03412 205.0
[M+K]+ 467.96346 191.5
[M+H-H2O]+ 411.99756 191.0
[M+HCOO]- 473.99850 189.2
[M+CH3COO]- 488.01415 225.9
[M+Na-2H]- 449.97497 191.9
[M]+ 428.99975 195.6
[M]- 429.00085 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.