CID 23136584

4-hydroxy-4-[(e)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one

Structural Information

Molecular Formula
C13H22O3
SMILES
CC1CC(=O)CC(C1(/C=C/C(C)O)O)(C)C
InChI
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+
InChIKey
IHDJYDVWNNFPHR-AATRIKPKSA-N
Compound name
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.15689 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 150.3
[M+Na]+ 249.14611 157.1
[M-H]- 225.14961 151.2
[M+NH4]+ 244.19071 171.7
[M+K]+ 265.12005 154.7
[M+H-H2O]+ 209.15415 147.6
[M+HCOO]- 271.15509 166.2
[M+CH3COO]- 285.17074 186.8
[M+Na-2H]- 247.13156 152.2
[M]+ 226.15634 147.9
[M]- 226.15744 147.9
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.