CID 14907149

104174-28-9

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

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

InChIKey

HYYOEBPABVJBNX-UHFFFAOYSA-N

Compound name

1-(4-methoxy-2,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
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]+	179.10666	135.5
[M+Na]+	201.08860	145.0
[M-H]-	177.09210	140.1
[M+NH4]+	196.13320	156.6
[M+K]+	217.06254	143.7
[M+H-H2O]+	161.09664	130.4
[M+HCOO]-	223.09758	159.2
[M+CH3COO]-	237.11323	184.9
[M+Na-2H]-	199.07405	139.7
[M]+	178.09883	139.0
[M]-	178.09993	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe