CID 483169

68077-26-9

Structural Information

Molecular Formula
C12H9ClFNO3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)Cl)F)C(=O)O
InChI
InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)
InChIKey
WNNSMMJBBOPPOT-UHFFFAOYSA-N
Compound name
7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

308
Patents

269.0255 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03278 150.9
[M+Na]+ 292.01472 163.5
[M-H]- 268.01822 152.7
[M+NH4]+ 287.05932 168.2
[M+K]+ 307.98866 158.0
[M+H-H2O]+ 252.02276 144.7
[M+HCOO]- 314.02370 165.9
[M+CH3COO]- 328.03935 195.8
[M+Na-2H]- 290.00017 154.7
[M]+ 269.02495 154.7
[M]- 269.02605 154.7
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

patents stripe