CID 484038

Chembl1183699

Structural Information

Molecular Formula
C20H16BrClN4O
SMILES
C1=CC2=C(C=C1Cl)C(=CC(=N2)C3=CNC4=C3C=C(C=C4)Br)C(=O)NCCN
InChI
InChI=1S/C20H16BrClN4O/c21-11-1-3-17-13(7-11)16(10-25-17)19-9-15(20(27)24-6-5-23)14-8-12(22)2-4-18(14)26-19/h1-4,7-10,25H,5-6,23H2,(H,24,27)
InChIKey
IWVLDAIOQSFJJC-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-6-chloroquinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.0196 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.02688 194.9
[M+Na]+ 465.00882 207.4
[M-H]- 441.01232 202.1
[M+NH4]+ 460.05342 208.9
[M+K]+ 480.98276 191.5
[M+H-H2O]+ 425.01686 192.4
[M+HCOO]- 487.01780 208.6
[M+CH3COO]- 501.03345 205.9
[M+Na-2H]- 462.99427 199.2
[M]+ 442.01905 215.2
[M]- 442.02015 215.2
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