CID 455404

Chembl7407

Structural Information

Molecular Formula
C20H20N4O3
SMILES
COC(=O)C1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C20H20N4O3/c1-27-20(26)15-6-4-8-21-18(15)23-9-11-24(12-10-23)19(25)17-13-14-5-2-3-7-16(14)22-17/h2-8,13,22H,9-12H2,1H3
InChIKey
AWNDQOOEOFSLEH-UHFFFAOYSA-N
Compound name
methyl 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

364.15353 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16081 186.3
[M+Na]+ 387.14275 192.5
[M-H]- 363.14625 190.2
[M+NH4]+ 382.18735 194.4
[M+K]+ 403.11669 186.5
[M+H-H2O]+ 347.15079 174.7
[M+HCOO]- 409.15173 199.4
[M+CH3COO]- 423.16738 194.2
[M+Na-2H]- 385.12820 186.8
[M]+ 364.15298 184.1
[M]- 364.15408 184.1
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.