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]+ 227.164166 150.3
[M+Na]+ 249.146108 157.1
[M-H]- 225.149614 151.2
[M+NH4]+ 244.190713 171.7
[M+K]+ 265.120048 154.7
[M+H-H2O]+ 209.154150 147.6
[M+HCOO]- 271.155091 166.2
[M+CH3COO]- 285.170741 186.8
[M+Na-2H]- 247.131556 152.2
[M]+ 226.15634142 147.9
[M]- 226.15743858 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.