CID 79865

5803-30-5

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

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

InChI

InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3

InChIKey

DKVCHMQHUMLKPO-UHFFFAOYSA-N

Compound name

1-(2,5-dimethoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 101
Patents: 194.0943 Da
Monoisotopic Mass: 2.0
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]+	195.101576	140.0
[M+Na]+	217.083518	148.4
[M-H]-	193.087024	144.1
[M+NH4]+	212.128123	159.9
[M+K]+	233.057458	147.6
[M+H-H2O]+	177.091560	134.3
[M+HCOO]-	239.092501	163.9
[M+CH3COO]-	253.108151	185.7
[M+Na-2H]-	215.068966	144.7
[M]+	194.09375142	144.5
[M]-	194.09484858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe