CID 98467

Citronellol epoxide

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(CCC1C(O1)(C)C)CCO

InChI

InChI=1S/C10H20O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9,11H,4-7H2,1-3H3

InChIKey

KCNJNSNPPWXJGM-UHFFFAOYSA-N

Compound name

5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 172.14633 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]+	173.15361	139.3
[M+Na]+	195.13555	147.9
[M-H]-	171.13905	143.6
[M+NH4]+	190.18015	155.4
[M+K]+	211.10949	147.8
[M+H-H2O]+	155.14359	134.8
[M+HCOO]-	217.14453	158.9
[M+CH3COO]-	231.16018	183.7
[M+Na-2H]-	193.12100	145.0
[M]+	172.14578	145.2
[M]-	172.14688	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe