CID 1754

4-oxatetradecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₆O₃

SMILES

CCCCCCCCCCOCCC(=O)O

InChI

InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-11-16-12-10-13(14)15/h2-12H2,1H3,(H,14,15)

InChIKey

ZYLHDTBQHXSLEZ-UHFFFAOYSA-N

Compound name

3-decoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 80
Patents: 230.1882 Da
Monoisotopic Mass: 4.1
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]+	231.19548	159.6
[M+Na]+	253.17742	163.4
[M-H]-	229.18092	157.1
[M+NH4]+	248.22202	176.9
[M+K]+	269.15136	161.7
[M+H-H2O]+	213.18546	153.7
[M+HCOO]-	275.18640	179.5
[M+CH3COO]-	289.20205	191.5
[M+Na-2H]-	251.16287	161.1
[M]+	230.18765	164.6
[M]-	230.18875	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe