CID 12733941

74011-47-5

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)OCC
InChI
InChI=1S/C18H22FN3O3/c1-3-21-11-13(18(24)25-4-2)17(23)12-9-14(19)16(10-15(12)21)22-7-5-20-6-8-22/h9-11,20H,3-8H2,1-2H3
InChIKey
WKZAVCCKKJQNCJ-UHFFFAOYSA-N
Compound name
ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

347.16452 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 183.9
[M+Na]+ 370.15374 191.2
[M-H]- 346.15724 184.3
[M+NH4]+ 365.19834 193.3
[M+K]+ 386.12768 185.4
[M+H-H2O]+ 330.16178 172.7
[M+HCOO]- 392.16272 195.4
[M+CH3COO]- 406.17837 212.1
[M+Na-2H]- 368.13919 184.0
[M]+ 347.16397 181.4
[M]- 347.16507 181.4
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