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]+ 317.932726 154.3
[M+Na]+ 339.914668 169.5
[M-H]- 315.918174 159.7
[M+NH4]+ 334.959273 173.9
[M+K]+ 355.888608 156.6
[M+H-H2O]+ 299.922710 153.9
[M+HCOO]- 361.923651 168.6
[M+CH3COO]- 375.939301 201.1
[M+Na-2H]- 337.900116 160.7
[M]+ 316.92490142 176.6
[M]- 316.92599858 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.