CID 11344163

2,4-diethyl-1,5-pentanediol

Structural Information

Molecular Formula

C₉H₂₀O₂

SMILES

CCC(CC(CC)CO)CO

InChI

InChI=1S/C9H20O2/c1-3-8(6-10)5-9(4-2)7-11/h8-11H,3-7H2,1-2H3

InChIKey

OJRJDENLRJHEJO-UHFFFAOYSA-N

Compound name

2,4-diethylpentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8746
Patents: 160.14633 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]+	161.153606	141.2
[M+Na]+	183.135548	145.9
[M-H]-	159.139054	138.2
[M+NH4]+	178.180153	160.8
[M+K]+	199.109488	144.9
[M+H-H2O]+	143.143590	136.6
[M+HCOO]-	205.144531	159.5
[M+CH3COO]-	219.160181	176.6
[M+Na-2H]-	181.120996	143.0
[M]+	160.14578142	141.4
[M]-	160.14687858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe