CID 4095888

3,3-dimethyl-n-(2,2,2-trichloro-1-((3-toluidinocarbothioyl)amino)et)butanamide

Structural Information

Molecular Formula
C16H22Cl3N3OS
SMILES
CC1=CC(=CC=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC(C)(C)C
InChI
InChI=1S/C16H22Cl3N3OS/c1-10-6-5-7-11(8-10)20-14(24)22-13(16(17,18)19)21-12(23)9-15(2,3)4/h5-8,13H,9H2,1-4H3,(H,21,23)(H2,20,22,24)
InChIKey
DOANGPUWEMNQED-UHFFFAOYSA-N
Compound name
3,3-dimethyl-N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.05493 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06221 192.8
[M+Na]+ 432.04415 196.9
[M-H]- 408.04765 194.7
[M+NH4]+ 427.08875 204.9
[M+K]+ 448.01809 190.3
[M+H-H2O]+ 392.05219 188.9
[M+HCOO]- 454.05313 192.8
[M+CH3COO]- 468.06878 224.3
[M+Na-2H]- 430.02960 191.6
[M]+ 409.05438 195.6
[M]- 409.05548 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.