CID 455400

Chembl6987

Structural Information

Molecular Formula
C20H20N4O2
SMILES
CC(=O)C1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C20H20N4O2/c1-14(25)16-6-4-8-21-19(16)23-9-11-24(12-10-23)20(26)18-13-15-5-2-3-7-17(15)22-18/h2-8,13,22H,9-12H2,1H3
InChIKey
UUZMXGYRFCTYIW-UHFFFAOYSA-N
Compound name
1-[2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.15863 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16591 183.6
[M+Na]+ 371.14785 189.9
[M-H]- 347.15135 187.4
[M+NH4]+ 366.19245 192.3
[M+K]+ 387.12179 183.2
[M+H-H2O]+ 331.15589 172.1
[M+HCOO]- 393.15683 196.5
[M+CH3COO]- 407.17248 191.6
[M+Na-2H]- 369.13330 184.0
[M]+ 348.15808 180.1
[M]- 348.15918 180.1
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.