CID 12272228

31405-67-1

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC1=CC(=C(C(=C1)OC)C(=O)C)OC

InChI

InChI=1S/C11H14O3/c1-7-5-9(13-3)11(8(2)12)10(6-7)14-4/h5-6H,1-4H3

InChIKey

PUIITOIZOJBGGN-UHFFFAOYSA-N

Compound name

1-(2,6-dimethoxy-4-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 194.0943 Da
Monoisotopic Mass: 1.9
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]+	195.10158	138.9
[M+Na]+	217.08352	148.3
[M-H]-	193.08702	143.4
[M+NH4]+	212.12812	159.2
[M+K]+	233.05746	147.5
[M+H-H2O]+	177.09156	133.5
[M+HCOO]-	239.09250	162.8
[M+CH3COO]-	253.10815	186.9
[M+Na-2H]-	215.06897	143.0
[M]+	194.09375	143.8
[M]-	194.09485	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe