CID 461442

Pd 112388

Structural Information

Molecular Formula
C14H15FN2O3S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)SCCN)F)C(=O)O
InChI
InChI=1S/C14H15FN2O3S/c1-2-17-7-9(14(19)20)13(18)8-5-10(15)12(6-11(8)17)21-4-3-16/h5-7H,2-4,16H2,1H3,(H,19,20)
InChIKey
IWWJUVSVSYUGKY-UHFFFAOYSA-N
Compound name
7-(2-aminoethylsulfanyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.07874 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08602 166.3
[M+Na]+ 333.06796 176.0
[M-H]- 309.07146 166.9
[M+NH4]+ 328.11256 180.7
[M+K]+ 349.04190 170.3
[M+H-H2O]+ 293.07600 158.6
[M+HCOO]- 355.07694 180.1
[M+CH3COO]- 369.09259 206.3
[M+Na-2H]- 331.05341 166.5
[M]+ 310.07819 169.2
[M]- 310.07929 169.2
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.