CID 170455291

7-[2-aminoethyl(2-oxoethyl)amino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C16H18FN3O4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N(CCN)CC=O)F)C(=O)O
InChI
InChI=1S/C16H18FN3O4/c1-2-19-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)19)20(4-3-18)5-6-21/h6-9H,2-5,18H2,1H3,(H,23,24)
InChIKey
NRBCZMQAKKITBA-UHFFFAOYSA-N
Compound name
7-[2-aminoethyl(2-oxoethyl)amino]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.12814 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.135416 175.1
[M+Na]+ 358.117358 183.5
[M-H]- 334.120864 177.0
[M+NH4]+ 353.161963 188.1
[M+K]+ 374.091298 180.1
[M+H-H2O]+ 318.125400 166.1
[M+HCOO]- 380.126341 195.4
[M+CH3COO]- 394.141991 218.8
[M+Na-2H]- 356.102806 176.3
[M]+ 335.12759142 177.6
[M]- 335.12868858 177.6
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.