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

literature stripe

Patent stripe

patents stripe