CID 15955517

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

Structural Information

Molecular Formula
C21H15F4N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC(=C3)C(F)(F)F)F
InChI
InChI=1S/C21H15F4N3OS/c22-18-7-2-1-6-17(18)19(29)26-14-8-10-15(11-9-14)27-20(30)28-16-5-3-4-13(12-16)21(23,24)25/h1-12H,(H,26,29)(H2,27,28,30)
InChIKey
GOAYILFNFRXTCN-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

433.0872 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09448 195.7
[M+Na]+ 456.07642 201.6
[M-H]- 432.07992 199.6
[M+NH4]+ 451.12102 204.3
[M+K]+ 472.05036 193.6
[M+H-H2O]+ 416.08446 182.7
[M+HCOO]- 478.08540 209.5
[M+CH3COO]- 492.10105 231.6
[M+Na-2H]- 454.06187 196.2
[M]+ 433.08665 189.8
[M]- 433.08775 189.8
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