CID 45094126

569646-79-3

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCOC1=C(C=CC(=C1)CCC(=O)C)O

InChI

InChI=1S/C12H16O3/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-8,14H,3-5H2,1-2H3

InChIKey

MXLOKFOWFPJWCW-UHFFFAOYSA-N

Compound name

4-(3-ethoxy-4-hydroxyphenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 912
Patents: 208.10994 Da
Monoisotopic Mass: 1.2
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]+	209.11722	145.6
[M+Na]+	231.09916	153.1
[M-H]-	207.10266	148.1
[M+NH4]+	226.14376	164.2
[M+K]+	247.07310	151.1
[M+H-H2O]+	191.10720	139.8
[M+HCOO]-	253.10814	167.6
[M+CH3COO]-	267.12379	186.1
[M+Na-2H]-	229.08461	149.1
[M]+	208.10939	148.5
[M]-	208.11049	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe