CID 213090

1,3-propanediol, 2-isopentyl-2-methyl-

Structural Information

Molecular Formula

C₉H₂₀O₂

SMILES

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

InChI

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

InChIKey

SXKIAUOJJWKUTP-UHFFFAOYSA-N

Compound name

2-methyl-2-(3-methylbutyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 160.14633 Da
Monoisotopic Mass: 1.7
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	138.5
[M+Na]+	183.13555	146.9
[M+NH4]+	178.18015	145.3
[M+K]+	199.10949	142.9
[M-H]-	159.13905	136.2
[M+Na-2H]-	181.12100	140.3
[M]+	160.14578	138.8
[M]-	160.14688	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe