CID 15448485

Oct-4-yne-1,8-diol

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

C(CC#CCCCO)CO

InChI

InChI=1S/C8H14O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,3-8H2

InChIKey

OTBOSHAYKJIVFZ-UHFFFAOYSA-N

Compound name

oct-4-yne-1,8-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 142.09938 Da
Monoisotopic Mass: 0.6
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]+	143.106656	130.5
[M+Na]+	165.088598	138.8
[M-H]-	141.092104	127.7
[M+NH4]+	160.133203	148.9
[M+K]+	181.062538	136.3
[M+H-H2O]+	125.096640	120.4
[M+HCOO]-	187.097581	146.1
[M+CH3COO]-	201.113231	178.3
[M+Na-2H]-	163.074046	135.2
[M]+	142.09883142	125.7
[M]-	142.09992858	125.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe