CID 6425

Pinacol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

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

InChI

InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3

InChIKey

IVDFJHOHABJVEH-UHFFFAOYSA-N

Compound name

2,3-dimethylbutane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 161
References: 47327
Patents: 118.09938 Da
Monoisotopic Mass: 0.1
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	125.6
[M+Na]+	141.08860	132.9
[M-H]-	117.09210	123.7
[M+NH4]+	136.13320	147.2
[M+K]+	157.06254	132.6
[M+H-H2O]+	101.09664	122.9
[M+HCOO]-	163.09758	143.7
[M+CH3COO]-	177.11323	166.6
[M+Na-2H]-	139.07405	133.1
[M]+	118.09883	125.0
[M]-	118.09993	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe