CID 6546

78-66-0

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

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

InChIKey

NUYADIDKTLPDGG-UHFFFAOYSA-N

Compound name

3,6-dimethyloct-4-yne-3,6-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 7855
Patents: 170.13068 Da
Monoisotopic Mass: 1.2
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]+	171.13796	144.8
[M+Na]+	193.11990	152.9
[M-H]-	169.12340	142.3
[M+NH4]+	188.16450	162.3
[M+K]+	209.09384	151.0
[M+H-H2O]+	153.12794	135.5
[M+HCOO]-	215.12888	156.9
[M+CH3COO]-	229.14453	184.4
[M+Na-2H]-	191.10535	149.2
[M]+	170.13013	139.7
[M]-	170.13123	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe