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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.00582 191.3
[M+Na]+ 455.98776 197.1
[M-H]- 431.99126 195.0
[M+NH4]+ 451.03236 202.3
[M+K]+ 471.96170 189.4
[M+H-H2O]+ 415.99580 185.6
[M+HCOO]- 477.99674 193.1
[M+CH3COO]- 492.01239 227.0
[M+Na-2H]- 453.97321 190.6
[M]+ 432.99799 193.2
[M]- 432.99909 193.2
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.