CID 90518

24473-06-1

Structural Information

Molecular Formula

C₁₂H₁₅ClO₂

SMILES

CC(C)(C)C(=O)COC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H15ClO2/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3

InChIKey

WISVKXCNQOLCJL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 128
Patents: 226.07605 Da
Monoisotopic Mass: 3.7
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]+	227.08333	148.1
[M+Na]+	249.06527	156.6
[M-H]-	225.06877	152.0
[M+NH4]+	244.10987	167.6
[M+K]+	265.03921	153.3
[M+H-H2O]+	209.07331	143.6
[M+HCOO]-	271.07425	165.4
[M+CH3COO]-	285.08990	189.0
[M+Na-2H]-	247.05072	153.2
[M]+	226.07550	152.6
[M]-	226.07660	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe