CID 90927

Octane-1,3-diol

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

6
Annotation Hits: 3
References: 3351
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]+	147.137956	136.2
[M+Na]+	169.119898	141.5
[M-H]-	145.123404	133.3
[M+NH4]+	164.164503	156.3
[M+K]+	185.093838	140.3
[M+H-H2O]+	129.127940	131.7
[M+HCOO]-	191.128881	155.8
[M+CH3COO]-	205.144531	172.7
[M+Na-2H]-	167.105346	139.8
[M]+	146.13013142	136.6
[M]-	146.13122858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe