CID 2512575

Ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate

Structural Information

Molecular Formula
C19H16ClNO2
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N=C1CCl)C3=CC=CC=C3
InChI
InChI=1S/C19H16ClNO2/c1-2-23-19(22)18-16(12-20)21-15-11-7-6-10-14(15)17(18)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKey
ALIAVAGSVSBXQU-UHFFFAOYSA-N
Compound name
ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

325.08694 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.094216 174.6
[M+Na]+ 348.076158 183.8
[M-H]- 324.079664 180.7
[M+NH4]+ 343.120763 189.2
[M+K]+ 364.050098 177.4
[M+H-H2O]+ 308.084200 165.9
[M+HCOO]- 370.085141 190.6
[M+CH3COO]- 384.100791 185.8
[M+Na-2H]- 346.061606 179.2
[M]+ 325.08639142 179.4
[M]- 325.08748858 179.4
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