CID 74291

Octanophenone

Structural Information

Molecular Formula

C₁₄H₂₀O

SMILES

CCCCCCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H20O/c1-2-3-4-5-9-12-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3

InChIKey

UDEVCZRUNOLVLU-UHFFFAOYSA-N

Compound name

1-phenyloctan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 915
Patents: 204.15141 Da
Monoisotopic Mass: 4.6
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]+	205.158686	149.4
[M+Na]+	227.140628	154.8
[M-H]-	203.144134	152.2
[M+NH4]+	222.185233	168.4
[M+K]+	243.114568	152.0
[M+H-H2O]+	187.148670	143.0
[M+HCOO]-	249.149611	171.8
[M+CH3COO]-	263.165261	188.5
[M+Na-2H]-	225.126076	153.7
[M]+	204.15086142	151.3
[M]-	204.15195858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe