CID 520295

Dihydro-3-oxo-.beta.-ionol

Structural Information

Molecular Formula
C13H22O2
SMILES
CC1=C(C(CCC1=O)(C)C)CCC(C)O
InChI
InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3
InChIKey
KNHUHSLRIKTCIY-UHFFFAOYSA-N
Compound name
3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

210.16199 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 147.8
[M+Na]+ 233.151208 154.8
[M-H]- 209.154714 150.2
[M+NH4]+ 228.195813 168.7
[M+K]+ 249.125148 152.8
[M+H-H2O]+ 193.159250 143.6
[M+HCOO]- 255.160191 166.3
[M+CH3COO]- 269.175841 188.6
[M+Na-2H]- 231.136656 149.6
[M]+ 210.16144142 147.5
[M]- 210.16253858 147.5
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

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