CID 700861

Isoacoramone

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCC(=O)C1=CC(=C(C=C1OC)OC)OC

InChI

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

InChIKey

KUQHFNICKXWOBZ-UHFFFAOYSA-N

Compound name

1-(2,4,5-trimethoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 24
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	148.2
[M+Na]+	247.09408	160.6
[M+NH4]+	242.13868	155.3
[M+K]+	263.06802	155.3
[M-H]-	223.09758	149.2
[M+Na-2H]-	245.07953	153.4
[M]+	224.10431	150.2
[M]-	224.10541	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe