CID 10866868

3,3-dimethyl-1-phenylbutan-1-one

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

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

InChIKey

RAGQNMUFPJIWQE-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-phenylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 272
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	140.6
[M+Na]+	199.10934	153.1
[M+NH4]+	194.15394	149.3
[M+K]+	215.08328	146.7
[M-H]-	175.11284	142.5
[M+Na-2H]-	197.09479	147.7
[M]+	176.11957	143.0
[M]-	176.12067	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe