CID 82766

4-methylpent-2-yne-1,4-diol

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(C)(C#CCO)O

InChI

InChI=1S/C6H10O2/c1-6(2,8)4-3-5-7/h7-8H,5H2,1-2H3

InChIKey

OVYWXUZVOLNCBE-UHFFFAOYSA-N

Compound name

4-methylpent-2-yne-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 114.06808 Da
Monoisotopic Mass: -0.5
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	126.2
[M+Na]+	137.057298	135.5
[M-H]-	113.060804	124.0
[M+NH4]+	132.101903	145.6
[M+K]+	153.031238	134.0
[M+H-H2O]+	97.065340	117.0
[M+HCOO]-	159.066281	140.9
[M+CH3COO]-	173.081931	173.1
[M+Na-2H]-	135.042746	132.0
[M]+	114.06753142	120.2
[M]-	114.06862858	120.2

Literature stripe

literature stripe

Patent stripe

patents stripe