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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.18491 151.4
[M+Na]+ 235.16685 161.3
[M+NH4]+ 230.21145 160.4
[M+K]+ 251.14079 153.9
[M-H]- 211.17035 152.3
[M+Na-2H]- 233.15230 155.5
[M]+ 212.17708 153.1
[M]- 212.17818 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.