CID 483507

109347-94-6

Structural Information

Molecular Formula
C17H17BrFN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Br)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C17H17BrFN3O3/c18-13-14-10(7-12(19)15(13)21-5-3-20-4-6-21)16(23)11(17(24)25)8-22(14)9-1-2-9/h7-9,20H,1-6H2,(H,24,25)
InChIKey
KRKGVKYQENDSEV-UHFFFAOYSA-N
Compound name
8-bromo-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

409.04373 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05101 191.8
[M+Na]+ 432.03295 203.8
[M-H]- 408.03645 197.2
[M+NH4]+ 427.07755 198.0
[M+K]+ 448.00689 188.7
[M+H-H2O]+ 392.04099 188.4
[M+HCOO]- 454.04193 201.2
[M+CH3COO]- 468.05758 200.7
[M+Na-2H]- 430.01840 192.2
[M]+ 409.04318 206.9
[M]- 409.04428 206.9
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

patents stripe