CID 3009588

1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H19FN2O3
SMILES
C1CC(C1)NC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CCC4)F
InChI
InChI=1S/C18H19FN2O3/c19-14-7-12-16(8-15(14)20-10-3-1-4-10)21(11-5-2-6-11)9-13(17(12)22)18(23)24/h7-11,20H,1-6H2,(H,23,24)
InChIKey
PPJCVQWAHQZUPF-UHFFFAOYSA-N
Compound name
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.13797 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14525 170.8
[M+Na]+ 353.12719 174.5
[M-H]- 329.13069 176.1
[M+NH4]+ 348.17179 170.3
[M+K]+ 369.10113 176.6
[M+H-H2O]+ 313.13523 151.1
[M+HCOO]- 375.13617 184.2
[M+CH3COO]- 389.15182 220.7
[M+Na-2H]- 351.11264 170.6
[M]+ 330.13742 184.0
[M]- 330.13852 184.0
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.