CID 123565

Nonyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

CCCCCCCCCOC(=O)C1CCCCC1

InChI

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h15H,2-14H2,1H3

InChIKey

VRJLOADUMBZEBS-UHFFFAOYSA-N

Compound name

nonyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 254.22458 Da
Monoisotopic Mass: 6.2
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]+	255.231856	167.4
[M+Na]+	277.213798	168.7
[M-H]-	253.217304	168.6
[M+NH4]+	272.258403	184.0
[M+K]+	293.187738	166.6
[M+H-H2O]+	237.221840	160.3
[M+HCOO]-	299.222781	184.9
[M+CH3COO]-	313.238431	196.9
[M+Na-2H]-	275.199246	167.5
[M]+	254.22403142	167.0
[M]-	254.22512858	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe