CID 5282685

3,3-dimethylnonanoic acid

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

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

InChI

InChI=1S/C11H22O2/c1-4-5-6-7-8-11(2,3)9-10(12)13/h4-9H2,1-3H3,(H,12,13)

InChIKey

YTISNWDNLZEHQA-UHFFFAOYSA-N

Compound name

3,3-dimethylnonanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 186.16199 Da
Monoisotopic Mass: 4.2
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]+	187.16927	147.1
[M+Na]+	209.15121	152.4
[M-H]-	185.15471	145.5
[M+NH4]+	204.19581	166.5
[M+K]+	225.12515	151.1
[M+H-H2O]+	169.15925	142.7
[M+HCOO]-	231.16019	165.9
[M+CH3COO]-	245.17584	183.8
[M+Na-2H]-	207.13666	150.5
[M]+	186.16144	149.5
[M]-	186.16254	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.