CID 117249

25462-49-1

Structural Information

Molecular Formula

C₉H₂₀O₂

SMILES

CCCC(C)C(C)(CO)CO

InChI

InChI=1S/C9H20O2/c1-4-5-8(2)9(3,6-10)7-11/h8,10-11H,4-7H2,1-3H3

InChIKey

QGBQYMQTQNOOHP-UHFFFAOYSA-N

Compound name

2-methyl-2-pentan-2-ylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 160.14633 Da
Monoisotopic Mass: 1.9
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]+	161.15361	140.3
[M+Na]+	183.13555	145.7
[M-H]-	159.13905	137.6
[M+NH4]+	178.18015	160.1
[M+K]+	199.10949	144.6
[M+H-H2O]+	143.14359	136.4
[M+HCOO]-	205.14453	158.0
[M+CH3COO]-	219.16018	176.0
[M+Na-2H]-	181.12100	144.1
[M]+	160.14578	140.6
[M]-	160.14688	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe