CID 484857

7-[4-(3-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C29H24ClFN6O3
SMILES
C1CN(CCN1C2=CC(=CC=C2)Cl)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=CN=N6)F
InChI
InChI=1S/C29H24ClFN6O3/c30-20-2-1-3-22(14-20)34-10-12-35(13-11-34)27-16-26-23(15-25(27)31)28(38)24(29(39)40)18-37(26)21-6-4-19(5-7-21)17-36-9-8-32-33-36/h1-9,14-16,18H,10-13,17H2,(H,39,40)
InChIKey
DTYDJFPXFHHPNT-UHFFFAOYSA-N
Compound name
7-[4-(3-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.15826 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.16554 233.1
[M+Na]+ 581.14748 241.8
[M-H]- 557.15098 239.6
[M+NH4]+ 576.19208 230.8
[M+K]+ 597.12142 230.9
[M+H-H2O]+ 541.15552 216.1
[M+HCOO]- 603.15646 236.9
[M+CH3COO]- 617.17211 237.1
[M+Na-2H]- 579.13293 229.4
[M]+ 558.15771 233.2
[M]- 558.15881 233.2
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.