CID 5373836

2,3-dehydro-4-oxo-.beta.-ionol

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=C(C(C=CC1=O)(C)C)/C=C/C(C)O
InChI
InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-9,14H,1-4H3/b6-5+
InChIKey
FZJGHQBGWXPTDS-AATRIKPKSA-N
Compound name
3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 144.5
[M+Na]+ 229.119898 153.0
[M-H]- 205.123404 147.4
[M+NH4]+ 224.164503 165.7
[M+K]+ 245.093838 150.2
[M+H-H2O]+ 189.127940 140.4
[M+HCOO]- 251.128881 164.8
[M+CH3COO]- 265.144531 186.7
[M+Na-2H]- 227.105346 147.4
[M]+ 206.13013142 144.9
[M]- 206.13122858 144.9
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.