CID 53426133

56681-06-2

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

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

InChI

InChI=1S/C13H16O/c1-9-5-6-10(2)13(12(9)4)8-7-11(3)14/h5-8H,1-4H3

InChIKey

AHHGVKNOSDJAQN-UHFFFAOYSA-N

Compound name

4-(2,3,6-trimethylphenyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 23
Patents: 188.12012 Da
Monoisotopic Mass: 3.1
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]+	189.12740	140.0
[M+Na]+	211.10934	149.1
[M-H]-	187.11284	144.3
[M+NH4]+	206.15394	160.7
[M+K]+	227.08328	146.2
[M+H-H2O]+	171.11738	134.9
[M+HCOO]-	233.11832	163.0
[M+CH3COO]-	247.13397	187.3
[M+Na-2H]-	209.09479	143.1
[M]+	188.11957	142.0
[M]-	188.12067	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe