CID 5272249

Chembl180033

Structural Information

Molecular Formula
C25H19FN4O2S
SMILES
CC(C1=CC2=CC=CC=C2O1)NC(=S)NC3=CC(=C(C=C3)NC(=O)C4=CC=CC=C4F)C#N
InChI
InChI=1S/C25H19FN4O2S/c1-15(23-13-16-6-2-5-9-22(16)32-23)28-25(33)29-18-10-11-21(17(12-18)14-27)30-24(31)19-7-3-4-8-20(19)26/h2-13,15H,1H3,(H,30,31)(H2,28,29,33)
InChIKey
XSYDOOZZKIKPAM-UHFFFAOYSA-N
Compound name
N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]-2-cyanophenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

458.12128 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12856 224.3
[M+Na]+ 481.11050 233.3
[M-H]- 457.11400 231.6
[M+NH4]+ 476.15510 232.2
[M+K]+ 497.08444 225.2
[M+H-H2O]+ 441.11854 207.9
[M+HCOO]- 503.11948 237.7
[M+CH3COO]- 517.13513 230.3
[M+Na-2H]- 479.09595 222.4
[M]+ 458.12073 220.5
[M]- 458.12183 220.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe