CID 15259

3-nonyne-1,5-diol, 5-methyl-

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCC(C)(C#CCCO)O

InChI

InChI=1S/C10H18O2/c1-3-4-7-10(2,12)8-5-6-9-11/h11-12H,3-4,6-7,9H2,1-2H3

InChIKey

YUYLMLDCOVZUBJ-UHFFFAOYSA-N

Compound name

5-methylnon-3-yne-1,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.13068 Da
Monoisotopic Mass: 1.4
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]+	171.137956	142.0
[M+Na]+	193.119898	149.9
[M-H]-	169.123404	139.2
[M+NH4]+	188.164503	159.5
[M+K]+	209.093838	147.4
[M+H-H2O]+	153.127940	132.1
[M+HCOO]-	215.128881	155.6
[M+CH3COO]-	229.144531	184.0
[M+Na-2H]-	191.105346	146.0
[M]+	170.13013142	137.4
[M]-	170.13122858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.