CID 14371787

Neotridecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CC(C)(C)CCCCCCCCC(=O)O

InChI

InChI=1S/C13H26O2/c1-13(2,3)11-9-7-5-4-6-8-10-12(14)15/h4-11H2,1-3H3,(H,14,15)

InChIKey

VYDBDDDTZMNNMM-UHFFFAOYSA-N

Compound name

10,10-dimethylundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 399
Patents: 214.19328 Da
Monoisotopic Mass: 5.3
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	156.6
[M+Na]+	237.18250	161.1
[M-H]-	213.18600	154.6
[M+NH4]+	232.22710	174.9
[M+K]+	253.15644	159.3
[M+H-H2O]+	197.19054	151.8
[M+HCOO]-	259.19148	174.8
[M+CH3COO]-	273.20713	189.2
[M+Na-2H]-	235.16795	158.9
[M]+	214.19273	159.6
[M]-	214.19383	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe