CID 5280280

1-piperazineacetonitrile, 4-benzoyl-.alpha.-[[5,8-difluoro-4-(phenylthio)-3-quinolinyl]carbonyl]-

Structural Information

Molecular Formula
C29H22F2N4O2S
SMILES
C1CN(CCN1C(C#N)C(=O)C2=C(C3=C(C=CC(=C3N=C2)F)F)SC4=CC=CC=C4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H22F2N4O2S/c30-22-11-12-23(31)26-25(22)28(38-20-9-5-2-6-10-20)21(18-33-26)27(36)24(17-32)34-13-15-35(16-14-34)29(37)19-7-3-1-4-8-19/h1-12,18,24H,13-16H2
InChIKey
KKLFNRLQRAIXSM-UHFFFAOYSA-N
Compound name
2-(4-benzoylpiperazin-1-yl)-3-(5,8-difluoro-4-phenylsulfanylquinolin-3-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.1431 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.15038 226.0
[M+Na]+ 551.13232 233.1
[M-H]- 527.13582 228.1
[M+NH4]+ 546.17692 226.5
[M+K]+ 567.10626 221.6
[M+H-H2O]+ 511.14036 205.3
[M+HCOO]- 573.14130 227.1
[M+CH3COO]- 587.15695 228.3
[M+Na-2H]- 549.11777 221.4
[M]+ 528.14255 216.9
[M]- 528.14365 216.9
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.