CID 5373729

Beta-ionol

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(C)O

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+

InChIKey

CNOPDZWOYFOHGN-BQYQJAHWSA-N

Compound name

(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 847
Patents: 194.16707 Da
Monoisotopic Mass: 2.9
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]+	195.17435	146.1
[M+Na]+	217.15629	152.3
[M-H]-	193.15979	148.2
[M+NH4]+	212.20089	167.5
[M+K]+	233.13023	149.7
[M+H-H2O]+	177.16433	141.8
[M+HCOO]-	239.16527	164.4
[M+CH3COO]-	253.18092	184.7
[M+Na-2H]-	215.14174	148.4
[M]+	194.16652	143.8
[M]-	194.16762	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe