CID 4050156

N-(2,2,2-trichloro-1-(((2-methoxyanilino)carbothioyl)amino)ethyl)hexadecanamide

Structural Information

Molecular Formula
C26H42Cl3N3O2S
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1OC
InChI
InChI=1S/C26H42Cl3N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23(33)31-24(26(27,28)29)32-25(35)30-21-18-16-17-19-22(21)34-2/h16-19,24H,3-15,20H2,1-2H3,(H,31,33)(H2,30,32,35)
InChIKey
NZDWLQLWHPQVIU-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.20636 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.21364 235.1
[M+Na]+ 588.19558 234.6
[M-H]- 564.19908 234.9
[M+NH4]+ 583.24018 241.0
[M+K]+ 604.16952 226.1
[M+H-H2O]+ 548.20362 228.9
[M+HCOO]- 610.20456 233.9
[M+CH3COO]- 624.22021 254.0
[M+Na-2H]- 586.18103 229.1
[M]+ 565.20581 243.4
[M]- 565.20691 243.4
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.