CID 123470

4'-butylacetophenone

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CCCCC1=CC=C(C=C1)C(=O)C

InChI

InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3

InChIKey

MQESVSITPLILCO-UHFFFAOYSA-N

Compound name

1-(4-butylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 633
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]+	177.127396	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

literature stripe

Patent stripe

patents stripe