CID 15955742

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

Structural Information

Molecular Formula
C21H15F4N3O2S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=CC=C3)OC(F)(F)F)F
InChI
InChI=1S/C21H15F4N3O2S/c22-18-7-2-1-6-17(18)19(29)26-13-8-10-14(11-9-13)27-20(31)28-15-4-3-5-16(12-15)30-21(23,24)25/h1-12H,(H,26,29)(H2,27,28,31)
InChIKey
NHKPKVBHWVECST-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[[3-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

449.08212 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08940 198.8
[M+Na]+ 472.07134 204.4
[M-H]- 448.07484 202.8
[M+NH4]+ 467.11594 206.7
[M+K]+ 488.04528 197.2
[M+H-H2O]+ 432.07938 185.6
[M+HCOO]- 494.08032 212.8
[M+CH3COO]- 508.09597 233.7
[M+Na-2H]- 470.05679 199.7
[M]+ 449.08157 194.3
[M]- 449.08267 194.3
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