CID 41183

54789-45-6

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

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

InChI

InChI=1S/C13H16O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h5-7H,1,8H2,2-4H3

InChIKey

KBGDCKHDBZJUKE-UHFFFAOYSA-N

Compound name

1-(2,3,6-trimethylphenyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 188.12012 Da
Monoisotopic Mass: 3.2
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	142.7
[M+Na]+	211.10934	156.4
[M+NH4]+	206.15394	151.2
[M+K]+	227.08328	149.1
[M-H]-	187.11284	145.1
[M+Na-2H]-	209.09479	148.9
[M]+	188.11957	145.4
[M]-	188.12067	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe