CID 9826712

N-(4-{3-[1-(4-cyano-phenyl)-ethyl]-thioureido}-2-trifluoromethyl-phenyl)-2-fluoro-benzamide

Structural Information

Molecular Formula
C24H18F4N4OS
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C(F)(F)F
InChI
InChI=1S/C24H18F4N4OS/c1-14(16-8-6-15(13-29)7-9-16)30-23(34)31-17-10-11-21(19(12-17)24(26,27)28)32-22(33)18-4-2-3-5-20(18)25/h2-12,14H,1H3,(H,32,33)(H2,30,31,34)
InChIKey
LSETVEKXMBPFKA-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

486.11374 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.12102 221.0
[M+Na]+ 509.10296 227.7
[M-H]- 485.10646 222.8
[M+NH4]+ 504.14756 226.2
[M+K]+ 525.07690 219.5
[M+H-H2O]+ 469.11100 201.9
[M+HCOO]- 531.11194 229.3
[M+CH3COO]- 545.12759 249.1
[M+Na-2H]- 507.08841 217.1
[M]+ 486.11319 210.5
[M]- 486.11429 210.5
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.