CID 210704

1,3-hexanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CCCC(CCO)O

InChI

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

InChIKey

AVIYEYCFMVPYST-UHFFFAOYSA-N

Compound name

hexane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 14477
Patents: 118.09938 Da
Monoisotopic Mass: 0.5
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	125.3
[M+Na]+	141.08860	134.4
[M+NH4]+	136.13320	132.7
[M+K]+	157.06254	130.0
[M-H]-	117.09210	123.6
[M+Na-2H]-	139.07405	127.9
[M]+	118.09883	125.8
[M]-	118.09993	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe