CID 12245457

2'-ethylbutyrophenone

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CCCC(=O)C1=CC=CC=C1CC

InChI

InChI=1S/C12H16O/c1-3-7-12(13)11-9-6-5-8-10(11)4-2/h5-6,8-9H,3-4,7H2,1-2H3

InChIKey

VLAHAZODQDXBFB-UHFFFAOYSA-N

Compound name

1-(2-ethylphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 176.12012 Da
Monoisotopic Mass: 3.2
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	139.1
[M+Na]+	199.109338	146.2
[M-H]-	175.112844	142.7
[M+NH4]+	194.153943	159.6
[M+K]+	215.083278	144.1
[M+H-H2O]+	159.117380	133.4
[M+HCOO]-	221.118321	162.2
[M+CH3COO]-	235.133971	183.6
[M+Na-2H]-	197.094786	143.9
[M]+	176.11957142	140.6
[M]-	176.12066858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe