CID 200101

5658-50-4

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

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

InChI

InChI=1S/C12H16O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7H,5H2,1-4H3

InChIKey

FNFSOYGIQWSIEX-UHFFFAOYSA-N

Compound name

1-(3,4,5-trimethoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 224.10486 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]+	225.11214	146.8
[M+Na]+	247.09408	155.6
[M-H]-	223.09758	151.1
[M+NH4]+	242.13868	165.7
[M+K]+	263.06802	155.1
[M+H-H2O]+	207.10212	140.8
[M+HCOO]-	269.10306	170.5
[M+CH3COO]-	283.11871	192.0
[M+Na-2H]-	245.07953	150.3
[M]+	224.10431	153.5
[M]-	224.10541	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe