CID 94335

1,2-hexanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CCCCC(CO)O

InChI

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

InChIKey

FHKSXSQHXQEMOK-UHFFFAOYSA-N

Compound name

hexane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 32
References: 66299
Patents: 118.09938 Da
Monoisotopic Mass: 0.7
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	127.0
[M+Na]+	141.088598	133.1
[M-H]-	117.092104	124.4
[M+NH4]+	136.133203	148.2
[M+K]+	157.062538	132.4
[M+H-H2O]+	101.096640	122.9
[M+HCOO]-	163.097581	147.2
[M+CH3COO]-	177.113231	166.6
[M+Na-2H]-	139.074046	131.7
[M]+	118.09883142	126.6
[M]-	118.09992858	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe