CID 3065848

109142-53-2

Structural Information

Molecular Formula
C16H17F2N3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)O)F)C(=O)O
InChI
InChI=1S/C16H17F2N3O4/c1-2-19-8-10(16(23)24)15(22)9-7-11(17)14(12(18)13(9)19)20-3-5-21(25)6-4-20/h7-8,25H,2-6H2,1H3,(H,23,24)
InChIKey
BNKGWKHCEYVFDD-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-7-(4-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

353.1187 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12598 181.8
[M+Na]+ 376.10792 191.2
[M-H]- 352.11142 180.6
[M+NH4]+ 371.15252 190.6
[M+K]+ 392.08186 185.3
[M+H-H2O]+ 336.11596 170.7
[M+HCOO]- 398.11690 191.5
[M+CH3COO]- 412.13255 212.3
[M+Na-2H]- 374.09337 180.6
[M]+ 353.11815 178.3
[M]- 353.11925 178.3
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

patents stripe