CID 15955541

N-{4-[3-(3,5-bis-trifluoromethyl-phenyl)-thioureido]-phenyl}-2-fluoro-benzamide

Structural Information

Molecular Formula
C22H14F7N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)F
InChI
InChI=1S/C22H14F7N3OS/c23-18-4-2-1-3-17(18)19(33)30-14-5-7-15(8-6-14)31-20(34)32-16-10-12(21(24,25)26)9-13(11-16)22(27,28)29/h1-11H,(H,30,33)(H2,31,32,34)
InChIKey
FJFOACNNYIIPDJ-UHFFFAOYSA-N
Compound name
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

501.0746 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.08188 208.4
[M+Na]+ 524.06382 215.2
[M-H]- 500.06732 208.6
[M+NH4]+ 519.10842 214.4
[M+K]+ 540.03776 206.5
[M+H-H2O]+ 484.07186 193.0
[M+HCOO]- 546.07280 217.0
[M+CH3COO]- 560.08845 243.3
[M+Na-2H]- 522.04927 207.2
[M]+ 501.07405 199.2
[M]- 501.07515 199.2
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

patents stripe