CID 4191701

N-(1-{[(3-bromoanilino)carbothioyl]amino}-2,2,2-trichloroethyl)hexadecanamide

Structural Information

Molecular Formula
C25H39BrCl3N3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC(=CC=C1)Br
InChI
InChI=1S/C25H39BrCl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22(33)31-23(25(27,28)29)32-24(34)30-21-17-15-16-20(26)19-21/h15-17,19,23H,2-14,18H2,1H3,(H,31,33)(H2,30,32,34)
InChIKey
KYJCUPIACOQAKV-UHFFFAOYSA-N
Compound name
N-[1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.10626 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.11354 227.1
[M+Na]+ 636.09548 231.2
[M-H]- 612.09898 229.4
[M+NH4]+ 631.14008 235.3
[M+K]+ 652.06942 212.5
[M+H-H2O]+ 596.10352 225.5
[M+HCOO]- 658.10446 224.5
[M+CH3COO]- 672.12011 254.1
[M+Na-2H]- 634.08093 223.3
[M]+ 613.10571 250.5
[M]- 613.10681 250.5
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.