CID 74876

2040-01-9

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC1=C(C(=C(C(=C1C)C)C(=O)C)C)C

InChI

InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3

InChIKey

CTTYWXDVWGKHKJ-UHFFFAOYSA-N

Compound name

1-(2,3,4,5,6-pentamethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 190.13577 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]+	191.143046	138.7
[M+Na]+	213.124988	149.3
[M-H]-	189.128494	143.8
[M+NH4]+	208.169593	160.0
[M+K]+	229.098928	147.1
[M+H-H2O]+	173.133030	134.1
[M+HCOO]-	235.133971	161.5
[M+CH3COO]-	249.149621	191.4
[M+Na-2H]-	211.110436	140.6
[M]+	190.13522142	142.3
[M]-	190.13631858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe