CID 98076

813-60-5

Structural Information

Molecular Formula

C₈H₁₈O₂

SMILES

CCC(C)C(C)(CO)CO

InChI

InChI=1S/C8H18O2/c1-4-7(2)8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3

InChIKey

MSRXHJALEMAKGB-UHFFFAOYSA-N

Compound name

2-butan-2-yl-2-methylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 172
Patents: 146.13068 Da
Monoisotopic Mass: 1.4
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]+	147.13796	134.1
[M+Na]+	169.11990	142.6
[M+NH4]+	164.16450	141.0
[M+K]+	185.09384	138.9
[M-H]-	145.12340	131.8
[M+Na-2H]-	167.10535	136.2
[M]+	146.13013	134.4
[M]-	146.13123	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe