CID 137428

4-methylphenylacetone

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

CC1=CC=C(C=C1)CC(=O)C

InChI

InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6H,7H2,1-2H3

InChIKey

NOXKUHSBIXPZBJ-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 2061
Patents: 148.08882 Da
Monoisotopic Mass: 1.8
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]+	149.09610	130.8
[M+Na]+	171.07804	144.4
[M+NH4]+	166.12264	140.1
[M+K]+	187.05198	137.4
[M-H]-	147.08154	133.5
[M+Na-2H]-	169.06349	138.4
[M]+	148.08827	133.5
[M]-	148.08937	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe