CID 3012205

Methyl 4-(2-adamantyl)quinoline-3-carboxylate

Structural Information

Molecular Formula

C₂₁H₂₃NO₂

SMILES

COC(=O)C1=C(C2=CC=CC=C2N=C1)C3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C21H23NO2/c1-24-21(23)17-11-22-18-5-3-2-4-16(18)20(17)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-5,11-15,19H,6-10H2,1H3

InChIKey

YNRVCJQMYTXMNK-UHFFFAOYSA-N

Compound name

methyl 4-(2-adamantyl)quinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 321.17288 Da
Monoisotopic Mass: 5.2
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]+	322.180156	171.3
[M+Na]+	344.162098	172.4
[M-H]-	320.165604	168.8
[M+NH4]+	339.206703	189.3
[M+K]+	360.136038	167.7
[M+H-H2O]+	304.170140	161.0
[M+HCOO]-	366.171081	174.6
[M+CH3COO]-	380.186731	177.6
[M+Na-2H]-	342.147546	178.9
[M]+	321.17233142	171.6
[M]-	321.17342858	171.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.