CID 5280285

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

Structural Information

Molecular Formula
C25H24N4O3
SMILES
CC1CN(CCN1C(C#N)C(=O)C2=NC3=C(C=C2)C=C(C=C3)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H24N4O3/c1-17-16-28(25(31)18-6-4-3-5-7-18)12-13-29(17)23(15-26)24(30)22-10-8-19-14-20(32-2)9-11-21(19)27-22/h3-11,14,17,23H,12-13,16H2,1-2H3
InChIKey
VTSHASDEQXYWDN-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-(6-methoxyquinolin-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.18484 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19212 204.1
[M+Na]+ 451.17406 210.2
[M-H]- 427.17756 206.3
[M+NH4]+ 446.21866 208.0
[M+K]+ 467.14800 201.8
[M+H-H2O]+ 411.18210 185.0
[M+HCOO]- 473.18304 211.7
[M+CH3COO]- 487.19869 208.5
[M+Na-2H]- 449.15951 202.2
[M]+ 428.18429 196.5
[M]- 428.18539 196.5
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.