CID 484869

7-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C29H23Cl2FN6O3
SMILES
C1CN(CCN1C2=CC(=C(C=C2)Cl)Cl)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F
InChI
InChI=1S/C29H23Cl2FN6O3/c30-23-6-5-20(11-24(23)31)35-7-9-36(10-8-35)27-13-26-21(12-25(27)32)28(39)22(29(40)41)15-38(26)19-3-1-18(2-4-19)14-37-17-33-16-34-37/h1-6,11-13,15-17H,7-10,14H2,(H,40,41)
InChIKey
ZGZAUBMTBCRBAF-UHFFFAOYSA-N
Compound name
7-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.11926 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.12654 236.0
[M+Na]+ 615.10848 245.6
[M-H]- 591.11198 241.8
[M+NH4]+ 610.15308 233.3
[M+K]+ 631.08242 234.9
[M+H-H2O]+ 575.11652 218.9
[M+HCOO]- 637.11746 235.0
[M+CH3COO]- 651.13311 239.7
[M+Na-2H]- 613.09393 231.1
[M]+ 592.11871 238.1
[M]- 592.11981 238.1
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.