CID 3022168

3-quinolinecarboxylic acid, 2-(4-chlorophenyl)-4-hydroxy-, ethyl ester

Structural Information

Molecular Formula
C18H14ClNO3
SMILES
CCOC(=O)C1=C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H14ClNO3/c1-2-23-18(22)15-16(11-7-9-12(19)10-8-11)20-14-6-4-3-5-13(14)17(15)21/h3-10H,2H2,1H3,(H,20,21)
InChIKey
MTOUYADBGXRSNX-UHFFFAOYSA-N
Compound name
ethyl 2-(4-chlorophenyl)-4-oxo-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06622 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07350 172.1
[M+Na]+ 350.05544 182.5
[M-H]- 326.05894 177.6
[M+NH4]+ 345.10004 186.2
[M+K]+ 366.02938 175.6
[M+H-H2O]+ 310.06348 164.3
[M+HCOO]- 372.06442 187.4
[M+CH3COO]- 386.08007 205.1
[M+Na-2H]- 348.04089 176.3
[M]+ 327.06567 176.0
[M]- 327.06677 176.0
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

No patent data available for this compound.