CID 455405

Chembl7397

Structural Information

Molecular Formula
C21H22N4O3
SMILES
CCOC(=O)C1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C21H22N4O3/c1-2-28-21(27)16-7-5-9-22-19(16)24-10-12-25(13-11-24)20(26)18-14-15-6-3-4-8-17(15)23-18/h3-9,14,23H,2,10-13H2,1H3
InChIKey
CEXWVIGOWRFGSP-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.1692 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17648 190.6
[M+Na]+ 401.15842 196.3
[M-H]- 377.16192 194.3
[M+NH4]+ 396.20302 198.1
[M+K]+ 417.13236 190.1
[M+H-H2O]+ 361.16646 178.8
[M+HCOO]- 423.16740 203.4
[M+CH3COO]- 437.18305 198.0
[M+Na-2H]- 399.14387 190.6
[M]+ 378.16865 188.7
[M]- 378.16975 188.7
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

No patent data available for this compound.