CID 5282615

2,6-dimethyl-undecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCCCC(C)CCCC(C)C(=O)O

InChI

InChI=1S/C13H26O2/c1-4-5-6-8-11(2)9-7-10-12(3)13(14)15/h11-12H,4-10H2,1-3H3,(H,14,15)

InChIKey

IWXDJEKSYPEGNS-UHFFFAOYSA-N

Compound name

2,6-dimethylundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 214.19328 Da
Monoisotopic Mass: 5.2
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]+	215.20056	157.5
[M+Na]+	237.18250	161.0
[M-H]-	213.18600	155.3
[M+NH4]+	232.22710	175.5
[M+K]+	253.15644	159.8
[M+H-H2O]+	197.19054	152.1
[M+HCOO]-	259.19148	175.2
[M+CH3COO]-	273.20713	191.2
[M+Na-2H]-	235.16795	156.5
[M]+	214.19273	159.7
[M]-	214.19383	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe