CID 4293001

N-(2,2,2-trichloro-1-{[(4-fluoroanilino)carbothioyl]amino}ethyl)hexadecanamide

Structural Information

Molecular Formula
C25H39Cl3FN3OS
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)F
InChI
InChI=1S/C25H39Cl3FN3OS/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
GYEDEPQWUIYHTH-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(4-fluorophenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.18634 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.19362 229.8
[M+Na]+ 576.17556 230.0
[M-H]- 552.17906 228.3
[M+NH4]+ 571.22016 236.2
[M+K]+ 592.14950 220.6
[M+H-H2O]+ 536.18360 223.0
[M+HCOO]- 598.18454 227.7
[M+CH3COO]- 612.20019 251.8
[M+Na-2H]- 574.16101 223.5
[M]+ 553.18579 235.5
[M]- 553.18689 235.5
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.