CID 465932

Chembl15524

Structural Information

Molecular Formula
C16H18FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCC(C3)N)F)C(=O)O
InChI
InChI=1S/C16H18FN3O3/c1-2-19-8-11(16(22)23)15(21)10-5-12(17)14(6-13(10)19)20-4-3-9(18)7-20/h5-6,8-9H,2-4,7,18H2,1H3,(H,22,23)
InChIKey
OLUJOVJKIYSLOA-UHFFFAOYSA-N
Compound name
7-(3-aminopyrrolidin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

319.1332 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14048 173.1
[M+Na]+ 342.12242 182.2
[M-H]- 318.12592 175.8
[M+NH4]+ 337.16702 186.8
[M+K]+ 358.09636 176.9
[M+H-H2O]+ 302.13046 164.3
[M+HCOO]- 364.13140 189.5
[M+CH3COO]- 378.14705 209.3
[M+Na-2H]- 340.10787 171.6
[M]+ 319.13265 170.8
[M]- 319.13375 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.