CID 140595

2,4-hexanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CCC(CC(C)O)O

InChI

InChI=1S/C6H14O2/c1-3-6(8)4-5(2)7/h5-8H,3-4H2,1-2H3

InChIKey

TXGJTWACJNYNOJ-UHFFFAOYSA-N

Compound name

hexane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5783
Patents: 118.09938 Da
Monoisotopic Mass: 0.6
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	127.3
[M+Na]+	141.08860	133.2
[M-H]-	117.09210	124.8
[M+NH4]+	136.13320	148.5
[M+K]+	157.06254	133.0
[M+H-H2O]+	101.09664	123.3
[M+HCOO]-	163.09758	146.5
[M+CH3COO]-	177.11323	167.5
[M+Na-2H]-	139.07405	130.7
[M]+	118.09883	126.3
[M]-	118.09993	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe