CID 465929

98079-48-2

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C)F)C(=O)O
InChI
InChI=1S/C17H20FN3O3/c1-3-20-9-12(17(23)24)16(22)11-6-13(18)15(7-14(11)20)21-5-4-19-10(2)8-21/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,23,24)
InChIKey
PXZDLINBBKAIPK-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

246
Patents

333.14886 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15614 180.1
[M+Na]+ 356.13808 188.3
[M-H]- 332.14158 179.7
[M+NH4]+ 351.18268 189.6
[M+K]+ 372.11202 181.9
[M+H-H2O]+ 316.14612 169.8
[M+HCOO]- 378.14706 190.4
[M+CH3COO]- 392.16271 208.9
[M+Na-2H]- 354.12353 179.6
[M]+ 333.14831 176.1
[M]- 333.14941 176.1
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