CID 69420

1,8-octanediol

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

C(CCCCO)CCCO

InChI

InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

InChIKey

OEIJHBUUFURJLI-UHFFFAOYSA-N

Compound name

octane-1,8-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 36
References: 98946
Patents: 146.13068 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]+	147.13796	135.5
[M+Na]+	169.11990	141.0
[M-H]-	145.12340	132.5
[M+NH4]+	164.16450	155.7
[M+K]+	185.09384	139.4
[M+H-H2O]+	129.12794	130.9
[M+HCOO]-	191.12888	156.1
[M+CH3COO]-	205.14453	171.9
[M+Na-2H]-	167.10535	140.4
[M]+	146.13013	136.6
[M]-	146.13123	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe