CID 163217

2,2-dimethylhexanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCC(C)(C)C(=O)O

InChI

InChI=1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)

InChIKey

YTTWDTVYXAEAJA-UHFFFAOYSA-N

Compound name

2,2-dimethylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2493
Patents: 144.11504 Da
Monoisotopic Mass: 2.6
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]+	145.12232	133.0
[M+Na]+	167.10426	142.1
[M+NH4]+	162.14886	140.0
[M+K]+	183.07820	138.0
[M-H]-	143.10776	130.9
[M+Na-2H]-	165.08971	135.5
[M]+	144.11449	133.5
[M]-	144.11559	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe