CID 245131

2040-22-4

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

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

InChI

InChI=1S/C13H18O/c1-8(2)13(14)12-10(4)6-9(3)7-11(12)5/h6-8H,1-5H3

InChIKey

SAEXDBIYAUHTAA-UHFFFAOYSA-N

Compound name

2-methyl-1-(2,4,6-trimethylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 190.13577 Da
Monoisotopic Mass: 3.7
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]+	191.143046	141.1
[M+Na]+	213.124988	149.5
[M-H]-	189.128494	145.4
[M+NH4]+	208.169593	161.7
[M+K]+	229.098928	147.7
[M+H-H2O]+	173.133030	136.0
[M+HCOO]-	235.133971	162.9
[M+CH3COO]-	249.149621	189.8
[M+Na-2H]-	211.110436	143.0
[M]+	190.13522142	143.2
[M]-	190.13631858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe