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

literature stripe

Patent stripe

patents stripe