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

3
Annotation Hits: 3
References: 6004
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	157.3
[M+Na]+	237.18250	161.0
[M-H]-	213.18600	155.0
[M+NH4]+	232.22710	175.3
[M+K]+	253.15644	159.3
[M+H-H2O]+	197.19054	151.8
[M+HCOO]-	259.19148	176.0
[M+CH3COO]-	273.20713	190.3
[M+Na-2H]-	235.16795	157.5
[M]+	214.19273	160.2
[M]-	214.19383	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe