CID 4384615

N-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-3,3-dimethylbutanamide

Structural Information

Molecular Formula
C15H20Cl3N3OS
SMILES
CC(C)(C)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C15H20Cl3N3OS/c1-14(2,3)9-11(22)20-12(15(16,17)18)21-13(23)19-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3,(H,20,22)(H2,19,21,23)
InChIKey
QJGBHFXROTWDSW-UHFFFAOYSA-N
Compound name
3,3-dimethyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.03928 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.04656 188.5
[M+Na]+ 418.02850 192.2
[M-H]- 394.03200 190.3
[M+NH4]+ 413.07310 200.9
[M+K]+ 434.00244 185.8
[M+H-H2O]+ 378.03654 184.6
[M+HCOO]- 440.03748 188.9
[M+CH3COO]- 454.05313 220.3
[M+Na-2H]- 416.01395 188.3
[M]+ 395.03873 190.6
[M]- 395.03983 190.6
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.