CID 15261

5-methyl-3-octyne-1,5-diol

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCC(C)(C#CCCO)O

InChI

InChI=1S/C9H16O2/c1-3-6-9(2,11)7-4-5-8-10/h10-11H,3,5-6,8H2,1-2H3

InChIKey

CGVDBRFZECWFMV-UHFFFAOYSA-N

Compound name

5-methyloct-3-yne-1,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.11504 Da
Monoisotopic Mass: 0.9
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]+	157.12232	138.1
[M+Na]+	179.10426	146.3
[M-H]-	155.10776	135.4
[M+NH4]+	174.14886	156.0
[M+K]+	195.07820	144.0
[M+H-H2O]+	139.11230	128.4
[M+HCOO]-	201.11324	151.9
[M+CH3COO]-	215.12889	181.3
[M+Na-2H]-	177.08971	142.5
[M]+	156.11449	133.1
[M]-	156.11559	133.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.