CID 12530

Tridecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

InChIKey

SZHOJFHSIKHZHA-UHFFFAOYSA-N

Compound name

tridecanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 32
References: 40844
Patents: 214.19328 Da
Monoisotopic Mass: 4.7
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	156.8
[M+Na]+	237.18250	160.7
[M-H]-	213.18600	154.4
[M+NH4]+	232.22710	174.9
[M+K]+	253.15644	158.5
[M+H-H2O]+	197.19054	151.2
[M+HCOO]-	259.19148	176.4
[M+CH3COO]-	273.20713	189.5
[M+Na-2H]-	235.16795	158.3
[M]+	214.19273	160.4
[M]-	214.19383	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe