CID 10986200

4-methylpentane-1,4-diol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CC(C)(CCCO)O

InChI

InChI=1S/C6H14O2/c1-6(2,8)4-3-5-7/h7-8H,3-5H2,1-2H3

InChIKey

HAIVWDGLCRYQMC-UHFFFAOYSA-N

Compound name

4-methylpentane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 765
Patents: 118.09938 Da
Monoisotopic Mass: 0.2
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]+	119.10666	125.0
[M+Na]+	141.08860	134.3
[M+NH4]+	136.13320	132.3
[M+K]+	157.06254	130.2
[M-H]-	117.09210	122.9
[M+Na-2H]-	139.07405	128.0
[M]+	118.09883	125.5
[M]-	118.09993	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe