CID 3059644

O-cyclohexylphenyl nicotinate hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₉NO₂

SMILES

C1CCC(CC1)C2=CC=CC=C2OC(=O)C3=CN=CC=C3

InChI

InChI=1S/C18H19NO2/c20-18(15-9-6-12-19-13-15)21-17-11-5-4-10-16(17)14-7-2-1-3-8-14/h4-6,9-14H,1-3,7-8H2

InChIKey

QCGOZOLLKOPOTM-UHFFFAOYSA-N

Compound name

(2-cyclohexylphenyl) pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 281.14157 Da
Monoisotopic Mass: 4.8
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]+	282.148846	166.2
[M+Na]+	304.130788	170.0
[M-H]-	280.134294	173.2
[M+NH4]+	299.175393	179.4
[M+K]+	320.104728	165.9
[M+H-H2O]+	264.138830	156.1
[M+HCOO]-	326.139771	184.4
[M+CH3COO]-	340.155421	176.2
[M+Na-2H]-	302.116236	169.6
[M]+	281.14102142	161.8
[M]-	281.14211858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe