CID 464876

164662-42-4

Structural Information

Molecular Formula
C20H16Cl2FN3O3
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)Cl)Cl)F
InChI
InChI=1S/C20H16Cl2FN3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)
InChIKey
VBHUHSOYPDAOFN-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.05527 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.06255 195.7
[M+Na]+ 458.04449 205.4
[M-H]- 434.04799 197.7
[M+NH4]+ 453.08909 202.1
[M+K]+ 474.01843 196.4
[M+H-H2O]+ 418.05253 184.7
[M+HCOO]- 480.05347 196.7
[M+CH3COO]- 494.06912 202.6
[M+Na-2H]- 456.02994 194.5
[M]+ 435.05472 194.4
[M]- 435.05582 194.4
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.