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]+ 336.13542 175.0
[M+Na]+ 358.11736 183.0
[M-H]- 334.12086 176.1
[M+NH4]+ 353.16196 187.6
[M+K]+ 374.09130 179.2
[M+H-H2O]+ 318.12540 166.3
[M+HCOO]- 380.12634 194.4
[M+CH3COO]- 394.14199 216.4
[M+Na-2H]- 356.10281 176.8
[M]+ 335.12759 176.5
[M]- 335.12869 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.