CID 9911479

N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methyl-phenyl]benzofuran-2-carboxamide

Structural Information

Molecular Formula
C25H22FN3O2S
SMILES
CC1=C(C=CC(=C1)NC(=S)NC(C)C2=CC=C(C=C2)F)NC(=O)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C25H22FN3O2S/c1-15-13-20(28-25(32)27-16(2)17-7-9-19(26)10-8-17)11-12-21(15)29-24(30)23-14-18-5-3-4-6-22(18)31-23/h3-14,16H,1-2H3,(H,29,30)(H2,27,28,32)
InChIKey
FQNGEFFIFZAIRG-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

447.14166 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.14894 208.1
[M+Na]+ 470.13088 214.4
[M-H]- 446.13438 218.4
[M+NH4]+ 465.17548 218.0
[M+K]+ 486.10482 208.8
[M+H-H2O]+ 430.13892 198.4
[M+HCOO]- 492.13986 225.7
[M+CH3COO]- 506.15551 216.7
[M+Na-2H]- 468.11633 208.0
[M]+ 447.14111 210.5
[M]- 447.14221 210.5
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