CID 3018974

80904-51-4

Structural Information

Molecular Formula

C₁₃H₁₇ClO₄

SMILES

COC1=CC(=C(C(=C1)OC)C(=O)CCCCl)OC

InChI

InChI=1S/C13H17ClO4/c1-16-9-7-11(17-2)13(12(8-9)18-3)10(15)5-4-6-14/h7-8H,4-6H2,1-3H3

InChIKey

KXDSHDKQUXYLDB-UHFFFAOYSA-N

Compound name

4-chloro-1-(2,4,6-trimethoxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 272.08154 Da
Monoisotopic Mass: 2.4
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]+	273.08882	156.9
[M+Na]+	295.07076	166.1
[M-H]-	271.07426	160.9
[M+NH4]+	290.11536	174.8
[M+K]+	311.04470	163.4
[M+H-H2O]+	255.07880	151.6
[M+HCOO]-	317.07974	175.8
[M+CH3COO]-	331.09539	198.7
[M+Na-2H]-	293.05621	159.5
[M]+	272.08099	166.0
[M]-	272.08209	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe