CID 10313234

Actinol

Structural Information

Molecular Formula
C9H16O2
SMILES
C[C@@H]1C[C@H](CC(C1=O)(C)C)O
InChI
InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKey
CSPVUHYZUZZRGF-RNFRBKRXSA-N
Compound name
(4R,6R)-4-hydroxy-2,2,6-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

512
Patents

156.11504 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 131.7
[M+Na]+ 179.10426 139.6
[M-H]- 155.10776 134.4
[M+NH4]+ 174.14886 154.7
[M+K]+ 195.07820 138.3
[M+H-H2O]+ 139.11230 128.2
[M+HCOO]- 201.11324 151.1
[M+CH3COO]- 215.12889 176.0
[M+Na-2H]- 177.08971 135.9
[M]+ 156.11449 129.2
[M]- 156.11559 129.2
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

patents stripe