CID 465944

Chembl15361

Structural Information

Molecular Formula
C18H20FN3O3
SMILES
C1CC(C1)N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C18H20FN3O3/c19-14-8-12-15(9-16(14)21-6-4-20-5-7-21)22(11-2-1-3-11)10-13(17(12)23)18(24)25/h8-11,20H,1-7H2,(H,24,25)
InChIKey
KMIGYQSPWJYMNI-UHFFFAOYSA-N
Compound name
1-cyclobutyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

345.14886 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15614 181.6
[M+Na]+ 368.13808 186.5
[M-H]- 344.14158 183.1
[M+NH4]+ 363.18268 183.6
[M+K]+ 384.11202 183.6
[M+H-H2O]+ 328.14612 164.8
[M+HCOO]- 390.14706 189.9
[M+CH3COO]- 404.16271 211.5
[M+Na-2H]- 366.12353 180.6
[M]+ 345.14831 183.2
[M]- 345.14941 183.2
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.