CID 15955564

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

Structural Information

Molecular Formula
C22H16F5N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CC(=C(C=C3)F)C(F)(F)F)F
InChI
InChI=1S/C22H16F5N3OS/c23-18-4-2-1-3-16(18)20(31)29-14-6-8-15(9-7-14)30-21(32)28-12-13-5-10-19(24)17(11-13)22(25,26)27/h1-11H,12H2,(H,29,31)(H2,28,30,32)
InChIKey
RCSRJSMISTXMSO-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

465.0934 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.10068 203.2
[M+Na]+ 488.08262 209.5
[M-H]- 464.08612 205.9
[M+NH4]+ 483.12722 210.7
[M+K]+ 504.05656 200.9
[M+H-H2O]+ 448.09066 189.2
[M+HCOO]- 510.09160 215.5
[M+CH3COO]- 524.10725 238.3
[M+Na-2H]- 486.06807 202.0
[M]+ 465.09285 197.0
[M]- 465.09395 197.0
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