CID 4148242

N-{2,2,2-trichloro-1-[(2-toluidinocarbothioyl)amino]ethyl}hexadecanamide

Structural Information

Molecular Formula
C26H42Cl3N3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1C
InChI
InChI=1S/C26H42Cl3N3OS/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(34)30-22-19-17-16-18-21(22)2/h16-19,24H,3-15,20H2,1-2H3,(H,31,33)(H2,30,32,34)
InChIKey
DUQUETWRAXSZIZ-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.2114 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.21868 233.3
[M+Na]+ 572.20062 233.0
[M-H]- 548.20412 233.0
[M+NH4]+ 567.24522 239.8
[M+K]+ 588.17456 223.8
[M+H-H2O]+ 532.20866 227.2
[M+HCOO]- 594.20960 231.8
[M+CH3COO]- 608.22525 252.1
[M+Na-2H]- 570.18607 226.8
[M]+ 549.21085 240.2
[M]- 549.21195 240.2
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.