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

42
Patents

493.04596 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.053236 205.2
[M+Na]+ 516.035178 213.3
[M-H]- 492.038684 218.3
[M+NH4]+ 511.079783 217.0
[M+K]+ 532.009118 200.9
[M+H-H2O]+ 476.043220 202.3
[M+HCOO]- 538.044161 221.8
[M+CH3COO]- 552.059811 215.6
[M+Na-2H]- 514.020626 208.0
[M]+ 493.04541142 225.7
[M]- 493.04650858 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