CID 19757269

2,2-diethyloctanoic acid

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

CCCCCCC(CC)(CC)C(=O)O

InChI

InChI=1S/C12H24O2/c1-4-7-8-9-10-12(5-2,6-3)11(13)14/h4-10H2,1-3H3,(H,13,14)

InChIKey

GCXPWMYZEFIFNC-UHFFFAOYSA-N

Compound name

2,2-diethyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 218
Patents: 200.17763 Da
Monoisotopic Mass: 4.4
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]+	201.18491	150.6
[M+Na]+	223.16685	158.9
[M+NH4]+	218.21145	156.9
[M+K]+	239.14079	153.8
[M-H]-	199.17035	148.4
[M+Na-2H]-	221.15230	152.1
[M]+	200.17708	150.9
[M]-	200.17818	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe