CID 5280286

1-piperazineacetonitrile, 4-benzoyl-.alpha.-[(6-hydroxy-2-quinolinyl)iminomethyl]-2-methyl-

Structural Information

Molecular Formula
C24H23N5O2
SMILES
CC1CN(CCN1C(C#N)C(=N)C2=NC3=C(C=C2)C=C(C=C3)O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H23N5O2/c1-16-15-28(24(31)17-5-3-2-4-6-17)11-12-29(16)22(14-25)23(26)21-9-7-18-13-19(30)8-10-20(18)27-21/h2-10,13,16,22,26,30H,11-12,15H2,1H3
InChIKey
JUXCUFDHBILEOD-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-(6-hydroxyquinolin-2-yl)-3-iminopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.18518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19246 203.0
[M+Na]+ 436.17440 208.5
[M-H]- 412.17790 204.3
[M+NH4]+ 431.21900 206.7
[M+K]+ 452.14834 199.4
[M+H-H2O]+ 396.18244 184.7
[M+HCOO]- 458.18338 210.4
[M+CH3COO]- 472.19903 206.9
[M+Na-2H]- 434.15985 201.8
[M]+ 413.18463 191.9
[M]- 413.18573 191.9
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.