CID 4228394

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

Structural Information

Molecular Formula
C25H39Cl3IN3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1I
InChI
InChI=1S/C25H39Cl3IN3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(33)31-23(25(26,27)28)32-24(34)30-21-18-16-15-17-20(21)29/h15-18,23H,2-14,19H2,1H3,(H,31,33)(H2,30,32,34)
InChIKey
UGJKPKPIWJIAQC-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(2-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 247.6
[M+Na]+ 684.08162 241.0
[M-H]- 660.08512 240.9
[M+NH4]+ 679.12622 249.8
[M+K]+ 700.05556 237.6
[M+H-H2O]+ 644.08966 237.8
[M+HCOO]- 706.09060 242.3
[M+CH3COO]- 720.10625 255.9
[M+Na-2H]- 682.06707 229.7
[M]+ 661.09185 251.1
[M]- 661.09295 251.1
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.