CID 14861

5,6-dimethyloct-7-yne-2,3-diol

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

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

InChI

InChI=1S/C10H18O2/c1-5-7(2)8(3)6-10(12)9(4)11/h1,7-12H,6H2,2-4H3

InChIKey

PJPLCJSIRCGAPJ-UHFFFAOYSA-N

Compound name

5,6-dimethyloct-7-yne-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 168
Patents: 170.13068 Da
Monoisotopic Mass: 1.4
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	138.0
[M+Na]+	193.11990	145.8
[M+NH4]+	188.16450	141.0
[M+K]+	209.09384	140.0
[M-H]-	169.12340	128.0
[M+Na-2H]-	191.10535	136.5
[M]+	170.13013	135.1
[M]-	170.13123	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe