CID 68438427

Ethyl 6-bromo-4-chloro-7-fluoroquinoline-3-carboxylate

Structural Information

Molecular Formula
C12H8BrClFNO2
SMILES
CCOC(=O)C1=C(C2=CC(=C(C=C2N=C1)F)Br)Cl
InChI
InChI=1S/C12H8BrClFNO2/c1-2-18-12(17)7-5-16-10-4-9(15)8(13)3-6(10)11(7)14/h3-5H,2H2,1H3
InChIKey
KGXQUPKOFCIFDQ-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-4-chloro-7-fluoroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

330.9411 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.94838 159.0
[M+Na]+ 353.93032 173.8
[M-H]- 329.93382 164.3
[M+NH4]+ 348.97492 178.1
[M+K]+ 369.90426 160.7
[M+H-H2O]+ 313.93836 158.5
[M+HCOO]- 375.93930 173.0
[M+CH3COO]- 389.95495 203.9
[M+Na-2H]- 351.91577 164.9
[M]+ 330.94055 181.6
[M]- 330.94165 181.6
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