CID 478982

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

Structural Information

Molecular Formula
C19H16F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCCCN)F)C(=O)O
InChI
InChI=1S/C19H16F3N3O3/c20-10-2-3-16(14(22)6-10)25-9-12(19(27)28)18(26)11-7-13(21)15(8-17(11)25)24-5-1-4-23/h2-3,6-9,24H,1,4-5,23H2,(H,27,28)
InChIKey
PJGDRNPBZLEEPN-UHFFFAOYSA-N
Compound name
7-(3-aminopropylamino)-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

391.11438 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12166 189.7
[M+Na]+ 414.10360 199.6
[M-H]- 390.10710 191.2
[M+NH4]+ 409.14820 199.6
[M+K]+ 430.07754 192.7
[M+H-H2O]+ 374.11164 177.8
[M+HCOO]- 436.11258 207.0
[M+CH3COO]- 450.12823 227.1
[M+Na-2H]- 412.08905 189.6
[M]+ 391.11383 187.4
[M]- 391.11493 187.4
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.