CID 20585679

1-(2-tert-butylphenyl)ethan-1-one

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC(=O)C1=CC=CC=C1C(C)(C)C

InChI

InChI=1S/C12H16O/c1-9(13)10-7-5-6-8-11(10)12(2,3)4/h5-8H,1-4H3

InChIKey

MKDNDFZMUIMPPY-UHFFFAOYSA-N

Compound name

1-(2-tert-butylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 131
Patents: 176.12012 Da
Monoisotopic Mass: 3.3
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]+	177.12740	140.1
[M+Na]+	199.10934	152.9
[M+NH4]+	194.15394	148.8
[M+K]+	215.08328	146.8
[M-H]-	175.11284	142.0
[M+Na-2H]-	197.09479	147.0
[M]+	176.11957	142.6
[M]-	176.12067	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe