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: 703
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	136.6
[M+Na]+	169.11990	141.7
[M-H]-	145.12340	133.8
[M+NH4]+	164.16450	156.7
[M+K]+	185.09384	140.9
[M+H-H2O]+	129.12794	132.2
[M+HCOO]-	191.12888	155.2
[M+CH3COO]-	205.14453	173.6
[M+Na-2H]-	167.10535	138.9
[M]+	146.13013	136.3
[M]-	146.13123	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe