CID 13773421

5-methyl-2-(isopropyl)cyclohexyl nicotinate

Structural Information

Molecular Formula

C₁₆H₂₃NO₂

SMILES

CC1CCC(C(C1)OC(=O)C2=CN=CC=C2)C(C)C

InChI

InChI=1S/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3

InChIKey

GGOHHUHCISYDOX-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylcyclohexyl) pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 61
Patents: 261.17288 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]+	262.180156	162.9
[M+Na]+	284.162098	167.2
[M-H]-	260.165604	167.3
[M+NH4]+	279.206703	178.0
[M+K]+	300.136038	164.8
[M+H-H2O]+	244.170140	154.7
[M+HCOO]-	306.171081	179.6
[M+CH3COO]-	320.186731	198.3
[M+Na-2H]-	282.147546	163.2
[M]+	261.17233142	160.6
[M]-	261.17342858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe