CID 5000610

N-(2,2,2-trichloro-1-(((2,4-dimethylanilino)carbothioyl)amino)et)hexadecanamide

Structural Information

Molecular Formula
C27H44Cl3N3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=C(C=C(C=C1)C)C
InChI
InChI=1S/C27H44Cl3N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(34)32-25(27(28,29)30)33-26(35)31-23-19-18-21(2)20-22(23)3/h18-20,25H,4-17H2,1-3H3,(H,32,34)(H2,31,33,35)
InChIKey
YQSVNYJJXLEZBP-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.22705 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.23433 237.7
[M+Na]+ 586.21627 237.7
[M-H]- 562.21977 237.5
[M+NH4]+ 581.26087 244.0
[M+K]+ 602.19021 228.4
[M+H-H2O]+ 546.22431 231.7
[M+HCOO]- 608.22525 235.8
[M+CH3COO]- 622.24090 256.0
[M+Na-2H]- 584.20172 230.1
[M]+ 563.22650 245.3
[M]- 563.22760 245.3
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.