CID 8946

2,2,4-trimethyl-1,3-pentanediol

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CC(C)C(C(C)(C)CO)O

InChI

InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3

InChIKey

JCTXKRPTIMZBJT-UHFFFAOYSA-N

Compound name

2,2,4-trimethylpentane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 39967
Patents: 146.13068 Da
Monoisotopic Mass: 1.4
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	134.3
[M+Na]+	169.11990	142.5
[M+NH4]+	164.16450	141.1
[M+K]+	185.09384	139.6
[M-H]-	145.12340	131.8
[M+Na-2H]-	167.10535	136.0
[M]+	146.13013	134.5
[M]-	146.13123	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe