CID 131752728

4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexanone

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CC1CC(=O)CC(C1CCC(C)O)(C)C

InChI

InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3

InChIKey

QIHMBTNCJUFMCE-UHFFFAOYSA-N

Compound name

4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.17763 Da
Monoisotopic Mass: 2.4
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]+	213.184906	149.7
[M+Na]+	235.166848	155.7
[M-H]-	211.170354	151.7
[M+NH4]+	230.211453	170.4
[M+K]+	251.140788	153.9
[M+H-H2O]+	195.174890	145.6
[M+HCOO]-	257.175831	166.7
[M+CH3COO]-	271.191481	189.0
[M+Na-2H]-	233.152296	150.5
[M]+	212.17708142	148.0
[M]-	212.17817858	148.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.