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]+ 430.007576 193.9
[M+Na]+ 451.989518 197.9
[M-H]- 427.993024 194.7
[M+NH4]+ 447.034123 205.0
[M+K]+ 467.963458 191.5
[M+H-H2O]+ 411.997560 191.0
[M+HCOO]- 473.998501 189.2
[M+CH3COO]- 488.014151 225.9
[M+Na-2H]- 449.974966 191.9
[M]+ 428.99975142 195.6
[M]- 429.00084858 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.