CID 66344

10541-56-7

Structural Information

Molecular Formula

C₁₆H₂₄O

SMILES

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

InChI

InChI=1S/C16H24O/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)14(2)17/h10-13H,3-9H2,1-2H3

InChIKey

GARQDIVXKVBJFP-UHFFFAOYSA-N

Compound name

1-(4-octylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 323
Patents: 232.18271 Da
Monoisotopic Mass: 5.4
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]+	233.18999	157.9
[M+Na]+	255.17193	163.3
[M-H]-	231.17543	160.7
[M+NH4]+	250.21653	176.1
[M+K]+	271.14587	160.1
[M+H-H2O]+	215.17997	151.3
[M+HCOO]-	277.18091	179.6
[M+CH3COO]-	291.19656	195.6
[M+Na-2H]-	253.15738	160.4
[M]+	232.18216	160.9
[M]-	232.18326	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe