CID 49092

67049-70-1

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

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

InChI

InChI=1S/C13H18O3/c1-5-9(2)13(14)10-6-7-11(15-3)12(8-10)16-4/h6-9H,5H2,1-4H3

InChIKey

UFWKGXSNLSLTRI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 222.1256 Da
Monoisotopic Mass: 2.9
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]+	223.13288	150.0
[M+Na]+	245.11482	162.0
[M+NH4]+	240.15942	157.4
[M+K]+	261.08876	156.5
[M-H]-	221.11832	151.3
[M+Na-2H]-	243.10027	155.2
[M]+	222.12505	152.0
[M]-	222.12615	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe