CID 9805112

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

Structural Information

Molecular Formula
C23H18F5N3OS
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(F)(F)F
InChI
InChI=1S/C23H18F5N3OS/c1-13(14-6-8-15(24)9-7-14)29-22(33)31-20-11-10-16(12-18(20)23(26,27)28)30-21(32)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,30,32)(H2,29,31,33)
InChIKey
NVOHODKAPMAEDF-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-(trifluoromethyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

479.10907 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11635 207.3
[M+Na]+ 502.09829 212.8
[M-H]- 478.10179 209.9
[M+NH4]+ 497.14289 214.1
[M+K]+ 518.07223 204.7
[M+H-H2O]+ 462.10633 193.3
[M+HCOO]- 524.10727 218.3
[M+CH3COO]- 538.12292 242.1
[M+Na-2H]- 500.08374 204.7
[M]+ 479.10852 200.9
[M]- 479.10962 200.9
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

patents stripe