CID 4252073

N-(2,2,2-trichloro-1-(((4-iodoanilino)carbothioyl)amino)ethyl)hexadecanamide

Structural Information

Molecular Formula
C25H39Cl3IN3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)I
InChI
InChI=1S/C25H39Cl3IN3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)31-23(25(26,27)28)32-24(34)30-21-18-16-20(29)17-19-21/h16-19,23H,2-15H2,1H3,(H,31,33)(H2,30,32,34)
InChIKey
XJSGZAAWTKGYRA-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.0924 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.09968 250.5
[M+Na]+ 684.08162 249.7
[M+NH4]+ 679.12622 250.8
[M+K]+ 700.05556 241.8
[M-H]- 660.08512 245.2
[M+Na-2H]- 682.06707 238.9
[M]+ 661.09185 248.7
[M]- 661.09295 248.7
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.