CID 5463726

57494-03-8

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

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

InChI

InChI=1S/C11H14O/c1-8(2)11(12)10-6-4-5-9(3)7-10/h4-8H,1-3H3

InChIKey

CAQUKHKBBMXOOH-UHFFFAOYSA-N

Compound name

2-methyl-1-(3-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 162.10446 Da
Monoisotopic Mass: 3.0
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]+	163.11174	135.5
[M+Na]+	185.09368	148.4
[M+NH4]+	180.13828	144.4
[M+K]+	201.06762	142.1
[M-H]-	161.09718	137.8
[M+Na-2H]-	183.07913	142.4
[M]+	162.10391	138.0
[M]-	162.10501	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe