CID 18198

3-hexyne-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

4
Annotation Hits: 1
References: 1791
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]+	115.075356	125.1
[M+Na]+	137.057298	133.7
[M-H]-	113.060804	122.7
[M+NH4]+	132.101903	144.3
[M+K]+	153.031238	132.4
[M+H-H2O]+	97.065340	115.4
[M+HCOO]-	159.066281	139.4
[M+CH3COO]-	173.081931	174.4
[M+Na-2H]-	135.042746	128.2
[M]+	114.06753142	118.4
[M]-	114.06862858	118.4

Literature stripe

literature stripe

Patent stripe

patents stripe