CID 18198

Hex-3-yne-2,5-diol

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(C#CC(C)O)O

InChI

InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3

InChIKey

KDOWHHULNTXTNS-UHFFFAOYSA-N

Compound name

hex-3-yne-2,5-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1776
Patents: 114.06808 Da
Monoisotopic Mass: -0.3
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]+	115.07536	122.6
[M+Na]+	137.05730	131.7
[M+NH4]+	132.10190	126.4
[M+K]+	153.03124	125.2
[M-H]-	113.06080	113.1
[M+Na-2H]-	135.04275	122.6
[M]+	114.06753	120.1
[M]-	114.06863	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe