CID 8284

2,2-diethyl-1,3-propanediol

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CCC(CC)(CO)CO

InChI

InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3

InChIKey

XRVCFZPJAHWYTB-UHFFFAOYSA-N

Compound name

2,2-diethylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20478
Patents: 132.11504 Da
Monoisotopic Mass: 0.8
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]+	133.12232	129.4
[M+Na]+	155.10426	138.5
[M+NH4]+	150.14886	136.6
[M+K]+	171.07820	134.2
[M-H]-	131.10776	127.3
[M+Na-2H]-	153.08971	132.1
[M]+	132.11449	129.9
[M]-	132.11559	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe