CID 463746

98106-13-9

Structural Information

Molecular Formula
C20H18FN3O3
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C20H18FN3O3/c21-16-10-14-17(11-18(16)23-8-6-22-7-9-23)24(13-4-2-1-3-5-13)12-15(19(14)25)20(26)27/h1-5,10-12,22H,6-9H2,(H,26,27)
InChIKey
LNDZQOCPDSKPRL-UHFFFAOYSA-N
Compound name
6-fluoro-4-oxo-1-phenyl-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

367.1332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14048 187.4
[M+Na]+ 390.12242 194.4
[M-H]- 366.12592 189.7
[M+NH4]+ 385.16702 194.4
[M+K]+ 406.09636 186.7
[M+H-H2O]+ 350.13046 175.1
[M+HCOO]- 412.13140 197.8
[M+CH3COO]- 426.14705 194.6
[M+Na-2H]- 388.10787 188.5
[M]+ 367.13265 181.3
[M]- 367.13375 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe