CID 14498394

60851-32-3

Structural Information

Molecular Formula

C₁₂H₁₅ClO

SMILES

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

InChI

InChI=1S/C12H15ClO/c1-12(2,3)8-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3

InChIKey

USBFSVPPZZVYBP-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3,3-dimethylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 210.08115 Da
Monoisotopic Mass: 4.0
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]+	211.08843	144.9
[M+Na]+	233.07037	153.4
[M-H]-	209.07387	148.7
[M+NH4]+	228.11497	165.1
[M+K]+	249.04431	149.6
[M+H-H2O]+	193.07841	140.5
[M+HCOO]-	255.07935	161.9
[M+CH3COO]-	269.09500	187.0
[M+Na-2H]-	231.05582	149.9
[M]+	210.08060	147.9
[M]-	210.08170	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe