CID 10141422

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

Structural Information

Molecular Formula
C24H20BrN3O2S
SMILES
CC(C1=CC=C(C=C1)Br)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C24H20BrN3O2S/c1-15(16-6-8-18(25)9-7-16)26-24(31)28-20-12-10-19(11-13-20)27-23(29)22-14-17-4-2-3-5-21(17)30-22/h2-15H,1H3,(H,27,29)(H2,26,28,31)
InChIKey
GKCCRVKZRMVSOM-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

493.04596 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.05324 205.2
[M+Na]+ 516.03518 213.3
[M-H]- 492.03868 218.3
[M+NH4]+ 511.07978 217.0
[M+K]+ 532.00912 200.9
[M+H-H2O]+ 476.04322 202.3
[M+HCOO]- 538.04416 221.8
[M+CH3COO]- 552.05981 215.6
[M+Na-2H]- 514.02063 208.0
[M]+ 493.04541 225.7
[M]- 493.04651 225.7
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