CID 478983

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

Structural Information

Molecular Formula
C20H18F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCCCCN)F)C(=O)O
InChI
InChI=1S/C20H18F3N3O3/c21-11-3-4-17(15(23)7-11)26-10-13(20(28)29)19(27)12-8-14(22)16(9-18(12)26)25-6-2-1-5-24/h3-4,7-10,25H,1-2,5-6,24H2,(H,28,29)
InChIKey
YVHSBLAJRNTQOH-UHFFFAOYSA-N
Compound name
7-(4-aminobutylamino)-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

405.13004 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13732 194.2
[M+Na]+ 428.11926 203.6
[M-H]- 404.12276 195.5
[M+NH4]+ 423.16386 203.5
[M+K]+ 444.09320 196.5
[M+H-H2O]+ 388.12730 182.1
[M+HCOO]- 450.12824 211.1
[M+CH3COO]- 464.14389 230.1
[M+Na-2H]- 426.10471 193.6
[M]+ 405.12949 192.2
[M]- 405.13059 192.2
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.