CID 11344809

3-hydroxy-alpha-ionone

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CC1=CC(CC(C1/C=C/C(=O)C)(C)C)O

InChI

InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+

InChIKey

FDSNVAKZRJLMJN-AATRIKPKSA-N

Compound name

(E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 36
Patents: 208.14633 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe