CID 49758158

4-bromo-6-fluoroquinoline-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C12H9BrFNO2
SMILES
CCOC(=O)C1=CN=C2C=CC(=CC2=C1Br)F
InChI
InChI=1S/C12H9BrFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
InChIKey
LTRNAUFYDOWTMH-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-6-fluoroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

296.98007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.987346 155.6
[M+Na]+ 319.969288 168.5
[M-H]- 295.972794 160.7
[M+NH4]+ 315.013893 174.8
[M+K]+ 335.943228 157.2
[M+H-H2O]+ 279.977330 154.1
[M+HCOO]- 341.978271 173.9
[M+CH3COO]- 355.993921 199.3
[M+Na-2H]- 317.954736 162.3
[M]+ 296.97952142 175.9
[M]- 296.98061858 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe