CID 10160885

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

Structural Information

Molecular Formula
C22H17F4N3OS
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)C(F)(F)F
InChI
InChI=1S/C22H17F4N3OS/c1-13-6-7-16(12-18(13)22(24,25)26)29-21(31)28-15-10-8-14(9-11-15)27-20(30)17-4-2-3-5-19(17)23/h2-12H,1H3,(H,27,30)(H2,28,29,31)
InChIKey
ZJAQLFXJDGNPLK-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

447.10284 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.11012 200.8
[M+Na]+ 470.09206 207.1
[M-H]- 446.09556 204.9
[M+NH4]+ 465.13666 209.1
[M+K]+ 486.06600 199.0
[M+H-H2O]+ 430.10010 187.7
[M+HCOO]- 492.10104 214.2
[M+CH3COO]- 506.11669 235.7
[M+Na-2H]- 468.07751 200.1
[M]+ 447.10229 195.7
[M]- 447.10339 195.7
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