CID 5280282

1-piperazineacetonitrile, 4-benzoyl-.alpha.-(6-hydroxy-2-quinolinylcarbonyl)-2-methyl-.

Structural Information

Molecular Formula
C24H22N4O3
SMILES
CC1CN(CCN1C(C#N)C(=O)C2=NC3=C(C=C2)C=C(C=C3)O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H22N4O3/c1-16-15-27(24(31)17-5-3-2-4-6-17)11-12-28(16)22(14-25)23(30)21-9-7-18-13-19(29)8-10-20(18)26-21/h2-10,13,16,22,29H,11-12,15H2,1H3
InChIKey
FAKZEWXZOHQNFP-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-(6-hydroxyquinolin-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1692 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17648 201.3
[M+Na]+ 437.15842 207.5
[M-H]- 413.16192 202.7
[M+NH4]+ 432.20302 205.2
[M+K]+ 453.13236 198.8
[M+H-H2O]+ 397.16646 182.9
[M+HCOO]- 459.16740 208.0
[M+CH3COO]- 473.18305 205.6
[M+Na-2H]- 435.14387 199.6
[M]+ 414.16865 192.0
[M]- 414.16975 192.0
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.