CID 201267

5736-87-8

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-3-9-14-11-7-5-10(6-8-11)12(13)4-2/h5-8H,3-4,9H2,1-2H3

InChIKey

WRMLGNJEOPKSSD-UHFFFAOYSA-N

Compound name

1-(4-propoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 192.11504 Da
Monoisotopic Mass: 3.3
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]+	193.12232	142.5
[M+Na]+	215.10426	149.6
[M-H]-	191.10776	146.1
[M+NH4]+	210.14886	162.3
[M+K]+	231.07820	148.0
[M+H-H2O]+	175.11230	136.5
[M+HCOO]-	237.11324	165.8
[M+CH3COO]-	251.12889	185.5
[M+Na-2H]-	213.08971	147.3
[M]+	192.11449	145.5
[M]-	192.11559	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe