CID 90927

1,3-octanediol

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CCCCCC(CCO)O

InChI

InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3

InChIKey

DCTMXCOHGKSXIZ-UHFFFAOYSA-N

Compound name

octane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 3779
Patents: 146.13068 Da
Monoisotopic Mass: 1.6
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]+	147.13796	134.1
[M+Na]+	169.11990	142.9
[M+NH4]+	164.16450	141.2
[M+K]+	185.09384	138.0
[M-H]-	145.12340	132.4
[M+Na-2H]-	167.10535	136.3
[M]+	146.13013	134.6
[M]-	146.13123	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe