CID 9911106

Benzofuran-2--carboxylic acid-(4-{3-[1-(4-cyano-phenyl)-ethyl]-thioureido}-phenyl)-amide

Structural Information

Molecular Formula
C25H20N4O2S
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C25H20N4O2S/c1-16(18-8-6-17(15-26)7-9-18)27-25(32)29-21-12-10-20(11-13-21)28-24(30)23-14-19-4-2-3-5-22(19)31-23/h2-14,16H,1H3,(H,28,30)(H2,27,29,32)
InChIKey
WOGPBVDSRUSUCE-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

440.1307 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13798 222.7
[M+Na]+ 463.11992 231.1
[M-H]- 439.12342 231.1
[M+NH4]+ 458.16452 231.1
[M+K]+ 479.09386 223.2
[M+H-H2O]+ 423.12796 207.1
[M+HCOO]- 485.12890 237.1
[M+CH3COO]- 499.14455 228.9
[M+Na-2H]- 461.10537 221.9
[M]+ 440.13015 219.4
[M]- 440.13125 219.4
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