CID 98739

80269-97-2

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

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

InChI

InChI=1S/C12H15ClO3/c1-15-9-5-6-10(12(8-9)16-2)11(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3

InChIKey

XWCCYSWTIUDHGA-UHFFFAOYSA-N

Compound name

4-chloro-1-(2,4-dimethoxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 242.07097 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]+	243.07825	150.6
[M+Na]+	265.06019	163.9
[M+NH4]+	260.10479	158.5
[M+K]+	281.03413	157.0
[M-H]-	241.06369	152.1
[M+Na-2H]-	263.04564	156.6
[M]+	242.07042	153.2
[M]-	242.07152	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe