CID 260132

1-(4-propoxyphenyl)ethan-1-one

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCCOC1=CC=C(C=C1)C(=O)C

InChI

InChI=1S/C11H14O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h4-7H,3,8H2,1-2H3

InChIKey

RTYYKCQJSTZADZ-UHFFFAOYSA-N

Compound name

1-(4-propoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 178.09938 Da
Monoisotopic Mass: 2.4
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]+	179.10666	137.8
[M+Na]+	201.08860	145.3
[M-H]-	177.09210	141.5
[M+NH4]+	196.13320	158.1
[M+K]+	217.06254	143.9
[M+H-H2O]+	161.09664	132.0
[M+HCOO]-	223.09758	161.4
[M+CH3COO]-	237.11323	182.5
[M+Na-2H]-	199.07405	143.1
[M]+	178.09883	140.4
[M]-	178.09993	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe