CID 7870

Hexylene glycol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CC(CC(C)(C)O)O

InChI

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

InChIKey

SVTBMSDMJJWYQN-UHFFFAOYSA-N

Compound name

2-methylpentane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 190
References: 29930
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	126.3
[M+Na]+	141.088598	132.9
[M-H]-	117.092104	124.2
[M+NH4]+	136.133203	147.7
[M+K]+	157.062538	132.7
[M+H-H2O]+	101.096640	123.0
[M+HCOO]-	163.097581	145.0
[M+CH3COO]-	177.113231	166.9
[M+Na-2H]-	139.074046	131.8
[M]+	118.09883142	125.5
[M]-	118.09992858	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe