CID 25260059

Dtxsid901021973

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCCCCCCCC(=O)OC(C)C(=O)O

InChI

InChI=1S/C13H24O4/c1-3-4-5-6-7-8-9-10-12(14)17-11(2)13(15)16/h11H,3-10H2,1-2H3,(H,15,16)

InChIKey

PTMYLIOGDZKERF-UHFFFAOYSA-N

Compound name

2-decanoyloxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 244.16747 Da
Monoisotopic Mass: 4.2
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]+	245.17475	161.5
[M+Na]+	267.15669	165.3
[M-H]-	243.16019	159.3
[M+NH4]+	262.20129	178.1
[M+K]+	283.13063	164.5
[M+H-H2O]+	227.16473	155.8
[M+HCOO]-	289.16567	179.9
[M+CH3COO]-	303.18132	193.6
[M+Na-2H]-	265.14214	160.7
[M]+	244.16692	166.0
[M]-	244.16802	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe