CID 6096861

1-piperazineacetonitrile, 4-benzoyl-.alpha.-[[4-hydroxy-6-(trifluoromethoxy)-3-quinolinyl]carbonyl]-2-methyl-

Structural Information

Molecular Formula
C25H21F3N4O4
SMILES
CC1CN(CCN1C(C#N)C(=O)C2=CNC3=C(C2=O)C=C(C=C3)OC(F)(F)F)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H21F3N4O4/c1-15-14-31(24(35)16-5-3-2-4-6-16)9-10-32(15)21(12-29)23(34)19-13-30-20-8-7-17(36-25(26,27)28)11-18(20)22(19)33/h2-8,11,13,15,21H,9-10,14H2,1H3,(H,30,33)
InChIKey
XLGKWRHRQAGQSH-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-oxo-3-[4-oxo-6-(trifluoromethoxy)-1H-quinolin-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.1515 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.15878 215.6
[M+Na]+ 521.14072 222.1
[M-H]- 497.14422 213.5
[M+NH4]+ 516.18532 216.3
[M+K]+ 537.11466 213.5
[M+H-H2O]+ 481.14876 195.1
[M+HCOO]- 543.14970 217.9
[M+CH3COO]- 557.16535 244.5
[M+Na-2H]- 519.12617 212.2
[M]+ 498.15095 204.1
[M]- 498.15205 204.1
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.