CID 5218870

N-(2,2,2-trichloro-1-{[(4-chloroanilino)carbothioyl]amino}ethyl)hexadecanamide

Structural Information

Molecular Formula
C25H39Cl4N3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C25H39Cl4N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)31-23(25(27,28)29)32-24(34)30-21-18-16-20(26)17-19-21/h16-19,23H,2-15H2,1H3,(H,31,33)(H2,30,32,34)
InChIKey
PPLRSLMQZMFUMB-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.1568 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.16408 232.5
[M+Na]+ 592.14602 232.3
[M-H]- 568.14952 231.1
[M+NH4]+ 587.19062 238.3
[M+K]+ 608.11996 223.4
[M+H-H2O]+ 552.15406 227.4
[M+HCOO]- 614.15500 226.3
[M+CH3COO]- 628.17065 252.5
[M+Na-2H]- 590.13147 225.5
[M]+ 569.15625 238.2
[M]- 569.15735 238.2
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.