CID 478985

7-(6-aminohexylamino)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C22H22F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCCCCCCN)F)C(=O)O
InChI
InChI=1S/C22H22F3N3O3/c23-13-5-6-19(17(25)9-13)28-12-15(22(30)31)21(29)14-10-16(24)18(11-20(14)28)27-8-4-2-1-3-7-26/h5-6,9-12,27H,1-4,7-8,26H2,(H,30,31)
InChIKey
ZKJSWGOFRHTGMF-UHFFFAOYSA-N
Compound name
7-(6-aminohexylamino)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.16132 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.168596 203.1
[M+Na]+ 456.150538 211.6
[M-H]- 432.154044 204.0
[M+NH4]+ 451.195143 211.2
[M+K]+ 472.124478 204.1
[M+H-H2O]+ 416.158580 190.6
[M+HCOO]- 478.159521 219.3
[M+CH3COO]- 492.175171 235.9
[M+Na-2H]- 454.135986 201.4
[M]+ 433.16077142 201.7
[M]- 433.16186858 201.7
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

No patent data available for this compound.