CID 83670

3,3-dimethyl-4-phenylbutan-2-one

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC(=O)C(C)(C)CC1=CC=CC=C1

InChI

InChI=1S/C12H16O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

InChIKey

UBNAVIPKORDBNB-UHFFFAOYSA-N

Compound name

3,3-dimethyl-4-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 176.12012 Da
Monoisotopic Mass: 2.8
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	140.5
[M+Na]+	199.10934	152.9
[M+NH4]+	194.15394	149.2
[M+K]+	215.08328	146.5
[M-H]-	175.11284	142.3
[M+Na-2H]-	197.09479	147.6
[M]+	176.11957	142.9
[M]-	176.12067	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe