CID 484576

3-quinolinecarboxylic acid, 8-bromo-1-cyclopropyl-7-(n-methylpiperazinyl)-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C18H19BrFN3O3
SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2Br)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C18H19BrFN3O3/c1-21-4-6-22(7-5-21)16-13(20)8-11-15(14(16)19)23(10-2-3-10)9-12(17(11)24)18(25)26/h8-10H,2-7H2,1H3,(H,25,26)
InChIKey
ITJGDILEFQGCSS-UHFFFAOYSA-N
Compound name
8-bromo-1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0594 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06668 197.3
[M+Na]+ 446.04862 209.9
[M-H]- 422.05212 204.0
[M+NH4]+ 441.09322 203.8
[M+K]+ 462.02256 195.4
[M+H-H2O]+ 406.05666 193.5
[M+HCOO]- 468.05760 207.6
[M+CH3COO]- 482.07325 206.6
[M+Na-2H]- 444.03407 196.7
[M]+ 423.05885 214.5
[M]- 423.05995 214.5
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.