CID 8883

2,5-dimethyl-3-hexyne-2,5-diol

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(C)(C#CC(C)(C)O)O

InChI

InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3

InChIKey

IHJUECRFYCQBMW-UHFFFAOYSA-N

Compound name

2,5-dimethylhex-3-yne-2,5-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 4460
Patents: 142.09938 Da
Monoisotopic Mass: 0.1
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]+	143.10666	130.7
[M+Na]+	165.08860	139.4
[M+NH4]+	160.13320	134.0
[M+K]+	181.06254	133.3
[M-H]-	141.09210	120.4
[M+Na-2H]-	163.07405	130.7
[M]+	142.09883	128.1
[M]-	142.09993	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe