CID 5148232

2',2,2-trimethylpropiophenone

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC1=CC=CC=C1C(=O)C(C)(C)C

InChI

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

InChIKey

AWNJETOROKEWCH-UHFFFAOYSA-N

Compound name

2,2-dimethyl-1-(2-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 176.12012 Da
Monoisotopic Mass: 3.4
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]+	177.12740	138.2
[M+Na]+	199.10934	146.0
[M-H]-	175.11284	142.3
[M+NH4]+	194.15394	159.0
[M+K]+	215.08328	144.3
[M+H-H2O]+	159.11738	133.3
[M+HCOO]-	221.11832	159.8
[M+CH3COO]-	235.13397	183.2
[M+Na-2H]-	197.09479	143.8
[M]+	176.11957	139.3
[M]-	176.12067	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe