CID 10225723

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

Structural Information

Molecular Formula
C21H16F4N4OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=C(C=CC(=C3)C(F)(F)F)N)F
InChI
InChI=1S/C21H16F4N4OS/c22-16-4-2-1-3-15(16)19(30)27-13-6-8-14(9-7-13)28-20(31)29-18-11-12(21(23,24)25)5-10-17(18)26/h1-11H,26H2,(H,27,30)(H2,28,29,31)
InChIKey
ADHPFUSAVVJINP-UHFFFAOYSA-N
Compound name
N-[4-[[2-amino-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

448.09808 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10536 199.0
[M+Na]+ 471.08730 204.8
[M-H]- 447.09080 202.6
[M+NH4]+ 466.13190 206.6
[M+K]+ 487.06124 196.7
[M+H-H2O]+ 431.09534 185.9
[M+HCOO]- 493.09628 213.1
[M+CH3COO]- 507.11193 237.6
[M+Na-2H]- 469.07275 198.7
[M]+ 448.09753 192.0
[M]- 448.09863 192.0
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