CID 102504

3,4-hexanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CCC(C(CC)O)O

InChI

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

InChIKey

POFSNPPXJUQANW-UHFFFAOYSA-N

Compound name

hexane-3,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 2046
Patents: 118.09938 Da
Monoisotopic Mass: 0.8
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	125.7
[M+Na]+	141.08860	134.5
[M+NH4]+	136.13320	133.0
[M+K]+	157.06254	130.8
[M-H]-	117.09210	123.8
[M+Na-2H]-	139.07405	127.9
[M]+	118.09883	126.1
[M]-	118.09993	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe