CID 12374

1,6-hexanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

C(CCCO)CCO

InChI

InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChIKey

XXMIOPMDWAUFGU-UHFFFAOYSA-N

Compound name

hexane-1,6-diol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 119
References: 60420
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	126.4
[M+Na]+	141.08860	132.7
[M-H]-	117.09210	123.7
[M+NH4]+	136.13320	147.7
[M+K]+	157.06254	131.6
[M+H-H2O]+	101.09664	122.2
[M+HCOO]-	163.09758	147.6
[M+CH3COO]-	177.11323	165.8
[M+Na-2H]-	139.07405	132.4
[M]+	118.09883	126.7
[M]-	118.09993	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe