CID 74284

4'-methylvalerophenone

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

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

InChIKey

BCVCZJADTSTKNH-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 176.12012 Da
Monoisotopic Mass: 3.3
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	139.9
[M+Na]+	199.10934	153.0
[M+NH4]+	194.15394	148.8
[M+K]+	215.08328	145.6
[M-H]-	175.11284	142.4
[M+Na-2H]-	197.09479	146.9
[M]+	176.11957	142.5
[M]-	176.12067	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe