CID 110787

Tetrahydroionone

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

CC1CCCC(C1CCC(=O)C)(C)C

InChI

InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3

InChIKey

PQCDGQHNORPNBR-UHFFFAOYSA-N

Compound name

4-(2,2,6-trimethylcyclohexyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 172
Patents: 196.18271 Da
Monoisotopic Mass: 3.9
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]+	197.189986	146.7
[M+Na]+	219.171928	152.2
[M-H]-	195.175434	149.8
[M+NH4]+	214.216533	168.6
[M+K]+	235.145868	150.8
[M+H-H2O]+	179.179970	142.2
[M+HCOO]-	241.180911	165.1
[M+CH3COO]-	255.196561	188.4
[M+Na-2H]-	217.157376	148.6
[M]+	196.18216142	145.0
[M]-	196.18325858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe