CID 20524

3-methyl-1,5-pentanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CC(CCO)CCO

InChI

InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3

InChIKey

SXFJDZNJHVPHPH-UHFFFAOYSA-N

Compound name

3-methylpentane-1,5-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 64658
Patents: 118.09938 Da
Monoisotopic Mass: 0.3
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	127.0
[M+Na]+	141.08860	133.1
[M-H]-	117.09210	124.4
[M+NH4]+	136.13320	148.2
[M+K]+	157.06254	132.4
[M+H-H2O]+	101.09664	122.9
[M+HCOO]-	163.09758	147.2
[M+CH3COO]-	177.11323	166.6
[M+Na-2H]-	139.07405	131.7
[M]+	118.09883	126.6
[M]-	118.09993	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe