CID 92621

57000-78-9

Structural Information

Molecular Formula

C₁₂H₁₄Cl₂O₂

SMILES

CC(C)(C)C(=O)C(OC1=CC=C(C=C1)Cl)Cl

InChI

InChI=1S/C12H14Cl2O2/c1-12(2,3)10(15)11(14)16-9-6-4-8(13)5-7-9/h4-7,11H,1-3H3

InChIKey

SJEOCSMLOPQAFS-UHFFFAOYSA-N

Compound name

1-chloro-1-(4-chlorophenoxy)-3,3-dimethylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 260.03708 Da
Monoisotopic Mass: 4.4
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]+	261.04436	152.7
[M+Na]+	283.02630	161.3
[M-H]-	259.02980	156.0
[M+NH4]+	278.07090	171.2
[M+K]+	299.00024	156.9
[M+H-H2O]+	243.03434	149.0
[M+HCOO]-	305.03528	164.0
[M+CH3COO]-	319.05093	194.4
[M+Na-2H]-	281.01175	156.0
[M]+	260.03653	157.7
[M]-	260.03763	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe