CID 539340

55955-46-9

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CC(=O)C=CC1C(CCCC1(C)O)(C)C

InChI

InChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3

InChIKey

SFRUDMZKQYLSRE-UHFFFAOYSA-N

Compound name

4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.16199 Da
Monoisotopic Mass: 2.2
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]+	211.169266	147.6
[M+Na]+	233.151208	154.0
[M-H]-	209.154714	149.7
[M+NH4]+	228.195813	170.1
[M+K]+	249.125148	151.9
[M+H-H2O]+	193.159250	144.4
[M+HCOO]-	255.160191	164.9
[M+CH3COO]-	269.175841	186.0
[M+Na-2H]-	231.136656	150.4
[M]+	210.16144142	145.2
[M]-	210.16253858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.