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 149.7
[M+Na]+ 235.16685 155.7
[M-H]- 211.17035 151.7
[M+NH4]+ 230.21145 170.4
[M+K]+ 251.14079 153.9
[M+H-H2O]+ 195.17489 145.6
[M+HCOO]- 257.17583 166.7
[M+CH3COO]- 271.19148 189.0
[M+Na-2H]- 233.15230 150.5
[M]+ 212.17708 148.0
[M]- 212.17818 148.0
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.