CID 4398670

N-(2,2,2-trichloro-1-(((3-nitroanilino)carbothioyl)amino)ethyl)hexadecanamide

Structural Information

Molecular Formula
C25H39Cl3N4O3S
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C25H39Cl3N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22(33)30-23(25(26,27)28)31-24(36)29-20-16-15-17-21(19-20)32(34)35/h15-17,19,23H,2-14,18H2,1H3,(H,30,33)(H2,29,31,36)
InChIKey
YYVFJONRZYFKRD-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.18085 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18813 238.3
[M+Na]+ 603.17007 244.0
[M+NH4]+ 598.21467 241.6
[M+K]+ 619.14401 237.0
[M-H]- 579.17357 239.1
[M+Na-2H]- 601.15552 238.3
[M]+ 580.18030 240.0
[M]- 580.18140 240.0
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.