CID 698742

Methyl 2-(4-chlorophenyl)quinoline-4-carboxylate

Structural Information

Molecular Formula
C17H12ClNO2
SMILES
COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClNO2/c1-21-17(20)14-10-16(11-6-8-12(18)9-7-11)19-15-5-3-2-4-13(14)15/h2-10H,1H3
InChIKey
ICMMKGSGCHNRFF-UHFFFAOYSA-N
Compound name
methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

297.05566 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.062936 165.2
[M+Na]+ 320.044878 175.3
[M-H]- 296.048384 171.7
[M+NH4]+ 315.089483 181.0
[M+K]+ 336.018818 169.3
[M+H-H2O]+ 280.052920 157.0
[M+HCOO]- 342.053861 181.9
[M+CH3COO]- 356.069511 177.3
[M+Na-2H]- 318.030326 171.0
[M]+ 297.05511142 169.3
[M]- 297.05620858 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe