CID 461424

Pd111103

Structural Information

Molecular Formula
C14H12FNO4
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)C(=O)C)F)C(=O)O
InChI
InChI=1S/C14H12FNO4/c1-3-16-6-10(14(19)20)13(18)9-4-11(15)8(7(2)17)5-12(9)16/h4-6H,3H2,1-2H3,(H,19,20)
InChIKey
SCIFXHSKYUVTNV-UHFFFAOYSA-N
Compound name
7-acetyl-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

277.07504 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08232 156.3
[M+Na]+ 300.06426 167.1
[M-H]- 276.06776 158.0
[M+NH4]+ 295.10886 172.1
[M+K]+ 316.03820 163.5
[M+H-H2O]+ 260.07230 148.9
[M+HCOO]- 322.07324 174.5
[M+CH3COO]- 336.08889 200.4
[M+Na-2H]- 298.04971 158.4
[M]+ 277.07449 158.8
[M]- 277.07559 158.8
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.