CID 5094793

N-(1-((anilinocarbothioyl)amino)-2,2,2-trichloroethyl)hexadecanamide

Structural Information

Molecular Formula
C25H40Cl3N3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C25H40Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(32)30-23(25(26,27)28)31-24(33)29-21-18-15-14-16-19-21/h14-16,18-19,23H,2-13,17,20H2,1H3,(H,30,32)(H2,29,31,33)
InChIKey
QWKSOANVVPEDQJ-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.19574 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.20302 228.8
[M+Na]+ 558.18496 228.1
[M-H]- 534.18846 228.3
[M+NH4]+ 553.22956 235.6
[M+K]+ 574.15890 219.0
[M+H-H2O]+ 518.19300 222.6
[M+HCOO]- 580.19394 227.6
[M+CH3COO]- 594.20959 248.2
[M+Na-2H]- 556.17041 223.4
[M]+ 535.19519 235.0
[M]- 535.19629 235.0
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.