CID 461410

Pd116427

Structural Information

Molecular Formula
C17H18F2N2O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCC(C3)CO)F)C(=O)O
InChI
InChI=1S/C17H18F2N2O4/c1-2-20-7-11(17(24)25)16(23)10-5-12(18)15(13(19)14(10)20)21-4-3-9(6-21)8-22/h5,7,9,22H,2-4,6,8H2,1H3,(H,24,25)
InChIKey
KHPLAGBPNYOACG-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

352.12347 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13075 179.3
[M+Na]+ 375.11269 189.1
[M-H]- 351.11619 180.0
[M+NH4]+ 370.15729 191.7
[M+K]+ 391.08663 183.3
[M+H-H2O]+ 335.12073 170.1
[M+HCOO]- 397.12167 192.4
[M+CH3COO]- 411.13732 211.6
[M+Na-2H]- 373.09814 176.2
[M]+ 352.12292 177.9
[M]- 352.12402 177.9
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

No patent data available for this compound.