CID 5370052

3-oxo-alpha-ionol

Structural Information

Molecular Formula
C13H20O2
SMILES
CC1=CC(=O)CC(C1/C=C/C(C)O)(C)C
InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
InChIKey
MDCGEAGEQVMWPE-AATRIKPKSA-N
Compound name
4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

204
Patents

208.14633 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.153606 146.3
[M+Na]+ 231.135548 153.8
[M-H]- 207.139054 148.8
[M+NH4]+ 226.180153 167.3
[M+K]+ 247.109488 151.1
[M+H-H2O]+ 191.143590 142.3
[M+HCOO]- 253.144531 165.1
[M+CH3COO]- 267.160181 187.0
[M+Na-2H]- 229.120996 148.2
[M]+ 208.14578142 145.3
[M]- 208.14687858 145.3
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