CID 465449

99696-22-7

Structural Information

Molecular Formula
C17H17ClFN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C17H17ClFN3O3/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
UGQWPWIPFYFCFJ-UHFFFAOYSA-N
Compound name
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

19
Patents

365.09424 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10152 185.4
[M+Na]+ 388.08346 195.6
[M-H]- 364.08696 188.1
[M+NH4]+ 383.12806 189.8
[M+K]+ 404.05740 186.6
[M+H-H2O]+ 348.09150 175.5
[M+HCOO]- 410.09244 192.1
[M+CH3COO]- 424.10809 192.9
[M+Na-2H]- 386.06891 184.5
[M]+ 365.09369 184.6
[M]- 365.09479 184.6
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

patents stripe