CID 5280296

1-piperazineacetonitrile, 4-benzoyl-.alpha.-[(1,6-naphthyridin-2-yl)carbonyl]-

Structural Information

Molecular Formula
C22H19N5O2
SMILES
C1CN(CCN1C(C#N)C(=O)C2=NC3=C(C=C2)C=NC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H19N5O2/c23-14-20(21(28)19-7-6-17-15-24-9-8-18(17)25-19)26-10-12-27(13-11-26)22(29)16-4-2-1-3-5-16/h1-9,15,20H,10-13H2
InChIKey
YFVOAACMJBRKAC-UHFFFAOYSA-N
Compound name
2-(4-benzoylpiperazin-1-yl)-3-(1,6-naphthyridin-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.15387 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.161146 191.1
[M+Na]+ 408.143088 196.7
[M-H]- 384.146594 191.5
[M+NH4]+ 403.187693 194.7
[M+K]+ 424.117028 187.9
[M+H-H2O]+ 368.151130 171.3
[M+HCOO]- 430.152071 198.1
[M+CH3COO]- 444.167721 195.5
[M+Na-2H]- 406.128536 192.0
[M]+ 385.15332142 181.0
[M]- 385.15441858 181.0
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

No patent data available for this compound.