CID 465915

Chembl279853

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CNCC1CCN(C1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H22FN3O3/c1-21-8-11-4-5-22(9-11)17-7-16-13(6-15(17)20)18(24)14(19(25)26)10-23(16)12-2-3-12/h6-7,10-12,21H,2-5,8-9H2,1H3,(H,25,26)
InChIKey
UWKZRDHAKLMDEI-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

359.16452 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 183.3
[M+Na]+ 382.15374 192.7
[M-H]- 358.15724 189.4
[M+NH4]+ 377.19834 190.7
[M+K]+ 398.12768 185.1
[M+H-H2O]+ 342.16178 174.4
[M+HCOO]- 404.16272 199.6
[M+CH3COO]- 418.17837 219.0
[M+Na-2H]- 380.13919 181.7
[M]+ 359.16397 184.1
[M]- 359.16507 184.1
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