CID 22371652

4-ethyl-2-methyloctanoic acid

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

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

InChI

InChI=1S/C11H22O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)

InChIKey

FISMHLVGOSLOFE-UHFFFAOYSA-N

Compound name

4-ethyl-2-methyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 186.16199 Da
Monoisotopic Mass: 4.1
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	148.1
[M+Na]+	209.15121	152.5
[M-H]-	185.15471	146.4
[M+NH4]+	204.19581	167.3
[M+K]+	225.12515	151.8
[M+H-H2O]+	169.15925	143.2
[M+HCOO]-	231.16019	166.5
[M+CH3COO]-	245.17584	185.2
[M+Na-2H]-	207.13666	148.2
[M]+	186.16144	149.7
[M]-	186.16254	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe