CID 4139693

N-(2,2,2-trichloro-1-(((2,5-dichloroanilino)carbothioyl)amino)et)hexadecanamide

Structural Information

Molecular Formula
C25H38Cl5N3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C25H38Cl5N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(34)32-23(25(28,29)30)33-24(35)31-21-18-19(26)16-17-20(21)27/h16-18,23H,2-15H2,1H3,(H,32,34)(H2,31,33,35)
InChIKey
ZLAGRXKNPOPGMR-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(2,5-dichlorophenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.1178 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.12508 236.3
[M+Na]+ 626.10702 236.1
[M-H]- 602.11052 233.5
[M+NH4]+ 621.15162 240.7
[M+K]+ 642.08096 228.0
[M+H-H2O]+ 586.11506 232.1
[M+HCOO]- 648.11600 225.1
[M+CH3COO]- 662.13165 256.4
[M+Na-2H]- 624.09247 227.5
[M]+ 603.11725 240.4
[M]- 603.11835 240.4
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.