CID 91181

3,6-octanediol

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CCC(CCC(CC)O)O

InChI

InChI=1S/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3

InChIKey

BCKOQWWRTRBSGR-UHFFFAOYSA-N

Compound name

octane-3,6-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 642
Patents: 146.13068 Da
Monoisotopic Mass: 1.5
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	134.5
[M+Na]+	169.11990	143.0
[M+NH4]+	164.16450	141.5
[M+K]+	185.09384	138.8
[M-H]-	145.12340	132.6
[M+Na-2H]-	167.10535	136.3
[M]+	146.13013	134.8
[M]-	146.13123	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe