CID 23579

2'-pentyloxyacetophenone

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCOC1=CC=CC=C1C(=O)C

InChI

InChI=1S/C13H18O2/c1-3-4-7-10-15-13-9-6-5-8-12(13)11(2)14/h5-6,8-9H,3-4,7,10H2,1-2H3

InChIKey

DHDSALKEOLDSSE-UHFFFAOYSA-N

Compound name

1-(2-pentoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 195
Patents: 206.13068 Da
Monoisotopic Mass: 3.6
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]+	207.13796	147.3
[M+Na]+	229.11990	153.9
[M-H]-	205.12340	150.6
[M+NH4]+	224.16450	166.4
[M+K]+	245.09384	152.0
[M+H-H2O]+	189.12794	141.1
[M+HCOO]-	251.12888	170.2
[M+CH3COO]-	265.14453	188.5
[M+Na-2H]-	227.10535	151.4
[M]+	206.13013	150.6
[M]-	206.13123	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe