CID 465574

Pd162277

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CCC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CC)F
InChI
InChI=1S/C18H22FN3O3/c1-3-11-9-22(6-5-20-11)16-8-15-12(7-14(16)19)17(23)13(18(24)25)10-21(15)4-2/h7-8,10-11,20H,3-6,9H2,1-2H3,(H,24,25)
InChIKey
KPMRYHTXDCQWOM-UHFFFAOYSA-N
Compound name
1-ethyl-7-(3-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.16452 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 184.5
[M+Na]+ 370.15374 192.2
[M-H]- 346.15724 183.9
[M+NH4]+ 365.19834 193.4
[M+K]+ 386.12768 185.6
[M+H-H2O]+ 330.16178 174.0
[M+HCOO]- 392.16272 194.4
[M+CH3COO]- 406.17837 211.8
[M+Na-2H]- 368.13919 183.5
[M]+ 347.16397 180.8
[M]- 347.16507 180.8
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.