CID 34881

30314-46-6

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

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

InChI

InChI=1S/C13H18O3/c1-13(2,3)12(14)9-6-7-10(15-4)11(8-9)16-5/h6-8H,1-5H3

InChIKey

MAKGAZCLZFWBKC-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 222.1256 Da
Monoisotopic Mass: 3.2
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]+	223.132876	148.8
[M+Na]+	245.114818	156.9
[M-H]-	221.118324	153.0
[M+NH4]+	240.159423	167.9
[M+K]+	261.088758	156.1
[M+H-H2O]+	205.122860	143.5
[M+HCOO]-	267.123801	170.5
[M+CH3COO]-	281.139451	191.4
[M+Na-2H]-	243.100266	153.3
[M]+	222.12505142	153.6
[M]-	222.12614858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe