CID 5210964

4-fluoro-n-(2,2,2-trichloro-1-((4-toluidinocarbothioyl)amino)ethyl)benzamide

Structural Information

Molecular Formula

C₁₇H₁₅Cl₃FN₃OS

SMILES

CC1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)F

InChI

InChI=1S/C17H15Cl3FN3OS/c1-10-2-8-13(9-3-10)22-16(26)24-15(17(18,19)20)23-14(25)11-4-6-12(21)7-5-11/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)

InChIKey

MTQPKXXLQKUAQY-UHFFFAOYSA-N

Compound name

4-fluoro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 432.99854 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	434.005816	191.3
[M+Na]+	455.987758	197.1
[M-H]-	431.991264	195.0
[M+NH4]+	451.032363	202.3
[M+K]+	471.961698	189.4
[M+H-H2O]+	415.995800	185.6
[M+HCOO]-	477.996741	193.1
[M+CH3COO]-	492.012391	227.0
[M+Na-2H]-	453.973206	190.6
[M]+	432.99799142	193.2
[M]-	432.99908858	193.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.