CID 83670

2-butanone, 3,3-dimethyl-4-phenyl-

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

2
Annotation Hits: 0
References: 28
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]+	177.127396	139.3
[M+Na]+	199.109338	146.0
[M-H]-	175.112844	142.8
[M+NH4]+	194.153943	159.6
[M+K]+	215.083278	144.2
[M+H-H2O]+	159.117380	134.0
[M+HCOO]-	221.118321	160.8
[M+CH3COO]-	235.133971	182.7
[M+Na-2H]-	197.094786	145.4
[M]+	176.11957142	140.0
[M]-	176.12066858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe