CID 214678

33673-01-7

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CCC(C)C(CO)CO

InChI

InChI=1S/C7H16O2/c1-3-6(2)7(4-8)5-9/h6-9H,3-5H2,1-2H3

InChIKey

YTCRRFFBEJJVLV-UHFFFAOYSA-N

Compound name

2-butan-2-ylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 132.11504 Da
Monoisotopic Mass: 1.0
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]+	133.12232	130.1
[M+Na]+	155.10426	138.7
[M+NH4]+	150.14886	137.2
[M+K]+	171.07820	134.8
[M-H]-	131.10776	128.2
[M+Na-2H]-	153.08971	132.1
[M]+	132.11449	130.4
[M]-	132.11559	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe