CID 2758572

3',5'-dimethyl-4'-methoxyacetophenone

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC1=CC(=CC(=C1OC)C)C(=O)C

InChI

InChI=1S/C11H14O2/c1-7-5-10(9(3)12)6-8(2)11(7)13-4/h5-6H,1-4H3

InChIKey

OZNRJDZKCCJUJO-UHFFFAOYSA-N

Compound name

1-(4-methoxy-3,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 178.09938 Da
Monoisotopic Mass: 2.3
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]+	179.106656	135.5
[M+Na]+	201.088598	145.0
[M-H]-	177.092104	140.1
[M+NH4]+	196.133203	156.6
[M+K]+	217.062538	143.7
[M+H-H2O]+	161.096640	130.4
[M+HCOO]-	223.097581	159.2
[M+CH3COO]-	237.113231	184.9
[M+Na-2H]-	199.074046	139.7
[M]+	178.09883142	139.0
[M]-	178.09992858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe