CID 33002

Isotridecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CC(C)CCCCCCCCCC(=O)O

InChI

InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

InChIKey

SIOLDWZBFABPJU-UHFFFAOYSA-N

Compound name

11-methyldodecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 5952
Patents: 214.19328 Da
Monoisotopic Mass: 4.5
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	155.4
[M+Na]+	237.18250	163.4
[M+NH4]+	232.22710	161.6
[M+K]+	253.15644	157.7
[M-H]-	213.18600	153.5
[M+Na-2H]-	235.16795	156.3
[M]+	214.19273	155.6
[M]-	214.19383	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe