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

7
Patents

296.98007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.98735 155.6
[M+Na]+ 319.96929 168.5
[M-H]- 295.97279 160.7
[M+NH4]+ 315.01389 174.8
[M+K]+ 335.94323 157.2
[M+H-H2O]+ 279.97733 154.1
[M+HCOO]- 341.97827 173.9
[M+CH3COO]- 355.99392 199.3
[M+Na-2H]- 317.95474 162.3
[M]+ 296.97952 175.9
[M]- 296.98062 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