CID 104715

54256-51-8

Structural Information

Molecular Formula

C₁₆H₂₄O₂

SMILES

CCCCCCCCC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18-2/h10-13H,3-9H2,1-2H3

InChIKey

NKSKNAWLKUQLNY-UHFFFAOYSA-N

Compound name

methyl 4-octylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 248.17763 Da
Monoisotopic Mass: 6.4
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]+	249.18491	161.6
[M+Na]+	271.16685	167.0
[M-H]-	247.17035	164.3
[M+NH4]+	266.21145	179.1
[M+K]+	287.14079	164.3
[M+H-H2O]+	231.17489	154.7
[M+HCOO]-	293.17583	183.5
[M+CH3COO]-	307.19148	196.9
[M+Na-2H]-	269.15230	164.0
[M]+	248.17708	165.9
[M]-	248.17818	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe