CID 71854

Nicoclonate

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₂

SMILES

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

InChI

InChI=1S/C16H16ClNO2/c1-11(2)15(12-5-7-14(17)8-6-12)20-16(19)13-4-3-9-18-10-13/h3-11,15H,1-2H3

InChIKey

XPPXHQUWVYMTDM-UHFFFAOYSA-N

Compound name

[1-(4-chlorophenyl)-2-methylpropyl] pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1015
Patents: 289.08694 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]+	290.094216	164.0
[M+Na]+	312.076158	170.9
[M-H]-	288.079664	169.0
[M+NH4]+	307.120763	178.6
[M+K]+	328.050098	166.5
[M+H-H2O]+	272.084200	156.2
[M+HCOO]-	334.085141	179.5
[M+CH3COO]-	348.100791	200.6
[M+Na-2H]-	310.061606	166.4
[M]+	289.08639142	167.2
[M]-	289.08748858	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe