CID 12733937

75012-62-3

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

335.12814 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.135416 175.0
[M+Na]+ 358.117358 183.0
[M-H]- 334.120864 176.1
[M+NH4]+ 353.161963 187.6
[M+K]+ 374.091298 179.2
[M+H-H2O]+ 318.125400 166.3
[M+HCOO]- 380.126341 194.4
[M+CH3COO]- 394.141991 216.4
[M+Na-2H]- 356.102806 176.8
[M]+ 335.12759142 176.5
[M]- 335.12868858 176.5
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

No patent data available for this compound.