CID 3002909

Methyl 2-(2-cyclohexyl-4-quinolyl)acetate

Structural Information

Molecular Formula

C₁₈H₂₁NO₂

SMILES

COC(=O)CC1=CC(=NC2=CC=CC=C21)C3CCCCC3

InChI

InChI=1S/C18H21NO2/c1-21-18(20)12-14-11-17(13-7-3-2-4-8-13)19-16-10-6-5-9-15(14)16/h5-6,9-11,13H,2-4,7-8,12H2,1H3

InChIKey

OUYJSBOVVWAXOG-UHFFFAOYSA-N

Compound name

methyl 2-(2-cyclohexylquinolin-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 283.15723 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	284.164506	167.3
[M+Na]+	306.146448	172.1
[M-H]-	282.149954	172.2
[M+NH4]+	301.191053	182.2
[M+K]+	322.120388	168.0
[M+H-H2O]+	266.154490	158.1
[M+HCOO]-	328.155431	183.9
[M+CH3COO]-	342.171081	201.1
[M+Na-2H]-	304.131896	170.6
[M]+	283.15668142	164.7
[M]-	283.15777858	164.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.