CID 3019832

Dtxsid101279588

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCC(CC)(C#CC(=CCO)C)O

InChI

InChI=1S/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3

InChIKey

OVHYGGOAWKXJLR-UHFFFAOYSA-N

Compound name

6-ethyl-3-methyloct-2-en-4-yne-1,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.13068 Da
Monoisotopic Mass: 1.8
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]+	183.137956	146.9
[M+Na]+	205.119898	154.6
[M-H]-	181.123404	144.1
[M+NH4]+	200.164503	163.9
[M+K]+	221.093838	151.6
[M+H-H2O]+	165.127940	137.0
[M+HCOO]-	227.128881	159.5
[M+CH3COO]-	241.144531	186.0
[M+Na-2H]-	203.105346	149.2
[M]+	182.13013142	141.3
[M]-	182.13122858	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.