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

7
Annotation Hits: 119
References: 63553
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]+	119.106656	126.4
[M+Na]+	141.088598	132.7
[M-H]-	117.092104	123.7
[M+NH4]+	136.133203	147.7
[M+K]+	157.062538	131.6
[M+H-H2O]+	101.096640	122.2
[M+HCOO]-	163.097581	147.6
[M+CH3COO]-	177.113231	165.8
[M+Na-2H]-	139.074046	132.4
[M]+	118.09883142	126.7
[M]-	118.09992858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe