CID 465931

Chembl15467

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC)F
InChI
InChI=1S/C18H22FN3O3/c1-3-20-5-7-22(8-6-20)16-10-15-12(9-14(16)19)17(23)13(18(24)25)11-21(15)4-2/h9-11H,3-8H2,1-2H3,(H,24,25)
InChIKey
SRVXWYYRMVVKDR-UHFFFAOYSA-N
Compound name
1-ethyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

347.16452 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 184.0
[M+Na]+ 370.15374 192.2
[M-H]- 346.15724 184.8
[M+NH4]+ 365.19834 193.6
[M+K]+ 386.12768 186.4
[M+H-H2O]+ 330.16178 173.1
[M+HCOO]- 392.16272 195.5
[M+CH3COO]- 406.17837 214.0
[M+Na-2H]- 368.13919 183.4
[M]+ 347.16397 182.1
[M]- 347.16507 182.1
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.