CID 461450

Pd 120896

Structural Information

Molecular Formula
C14H14FNO5S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)S(=O)(=O)CC)F)C(=O)O
InChI
InChI=1S/C14H14FNO5S/c1-3-16-7-9(14(18)19)13(17)8-5-10(15)12(6-11(8)16)22(20,21)4-2/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKey
HNHSJXPDLDSQFI-UHFFFAOYSA-N
Compound name
1-ethyl-7-ethylsulfonyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.05768 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06496 167.4
[M+Na]+ 350.04690 178.2
[M-H]- 326.05040 168.9
[M+NH4]+ 345.09150 181.5
[M+K]+ 366.02084 173.7
[M+H-H2O]+ 310.05494 160.3
[M+HCOO]- 372.05588 180.0
[M+CH3COO]- 386.07153 205.1
[M+Na-2H]- 348.03235 169.4
[M]+ 327.05713 172.9
[M]- 327.05823 172.9
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.