CID 478976

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

Structural Information

Molecular Formula
C18H14F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCCN)F)C(=O)O
InChI
InChI=1S/C18H14F3N3O3/c19-9-1-2-15(13(21)5-9)24-8-11(18(26)27)17(25)10-6-12(20)14(7-16(10)24)23-4-3-22/h1-2,5-8,23H,3-4,22H2,(H,26,27)
InChIKey
NFAKWWUYBRBRFS-UHFFFAOYSA-N
Compound name
7-(2-aminoethylamino)-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

377.09872 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10600 185.1
[M+Na]+ 400.08794 195.6
[M-H]- 376.09144 186.9
[M+NH4]+ 395.13254 195.7
[M+K]+ 416.06188 188.9
[M+H-H2O]+ 360.09598 173.5
[M+HCOO]- 422.09692 202.9
[M+CH3COO]- 436.11257 224.2
[M+Na-2H]- 398.07339 185.6
[M]+ 377.09817 182.6
[M]- 377.09927 182.6
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.