CID 53419794

Methyl 8-bromo-4-chloro-6-fluoroquinoline-2-carboxylate

Structural Information

Molecular Formula
C11H6BrClFNO2
SMILES
COC(=O)C1=NC2=C(C=C(C=C2Br)F)C(=C1)Cl
InChI
InChI=1S/C11H6BrClFNO2/c1-17-11(16)9-4-8(13)6-2-5(14)3-7(12)10(6)15-9/h2-4H,1H3
InChIKey
MBXLYXPIKBSGMV-UHFFFAOYSA-N
Compound name
methyl 8-bromo-4-chloro-6-fluoroquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.92545 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.93273 154.3
[M+Na]+ 339.91467 169.5
[M-H]- 315.91817 159.7
[M+NH4]+ 334.95927 173.9
[M+K]+ 355.88861 156.6
[M+H-H2O]+ 299.92271 153.9
[M+HCOO]- 361.92365 168.6
[M+CH3COO]- 375.93930 201.1
[M+Na-2H]- 337.90012 160.7
[M]+ 316.92490 176.6
[M]- 316.92600 176.6
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

No patent data available for this compound.