CID 5271140

N-[4-[1-(benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide

Structural Information

Molecular Formula
C27H22N4O2S
SMILES
CC(C1=CC2=CC=CC=C2O1)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=NC=CC5=CC=CC=C54
InChI
InChI=1S/C27H22N4O2S/c1-17(24-16-19-7-3-5-9-23(19)33-24)29-27(34)31-21-12-10-20(11-13-21)30-26(32)25-22-8-4-2-6-18(22)14-15-28-25/h2-17H,1H3,(H,30,32)(H2,29,31,34)
InChIKey
BQLWTSBATVZGNT-UHFFFAOYSA-N
Compound name
N-[4-[1-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

466.14636 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.15364 208.3
[M+Na]+ 489.13558 214.1
[M-H]- 465.13908 219.0
[M+NH4]+ 484.18018 216.6
[M+K]+ 505.10952 208.4
[M+H-H2O]+ 449.14362 198.8
[M+HCOO]- 511.14456 224.9
[M+CH3COO]- 525.16021 216.4
[M+Na-2H]- 487.12103 212.4
[M]+ 466.14581 211.2
[M]- 466.14691 211.2
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