CID 465930

Oprea1_528580

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC(NC(C3)C)C)F)C(=O)O
InChI
InChI=1S/C18H22FN3O3/c1-4-21-9-13(18(24)25)17(23)12-5-14(19)16(6-15(12)21)22-7-10(2)20-11(3)8-22/h5-6,9-11,20H,4,7-8H2,1-3H3,(H,24,25)
InChIKey
TWDFGXPYRHMQQB-UHFFFAOYSA-N
Compound name
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

347.16452 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 184.9
[M+Na]+ 370.15374 193.6
[M-H]- 346.15724 184.8
[M+NH4]+ 365.19834 194.2
[M+K]+ 386.12768 187.1
[M+H-H2O]+ 330.16178 174.7
[M+HCOO]- 392.16272 194.8
[M+CH3COO]- 406.17837 213.2
[M+Na-2H]- 368.13919 183.2
[M]+ 347.16397 181.7
[M]- 347.16507 181.7
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.