CID 16205128

Ns00060608

Structural Information

Molecular Formula

C₁₂H₂₀O₆

SMILES

CCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O

InChI

InChI=1S/C12H20O6/c1-4-5-6-7-10(13)17-9(3)12(16)18-8(2)11(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)

InChIKey

DAZZOIFMRJXUJM-UHFFFAOYSA-N

Compound name

2-(2-hexanoyloxypropanoyloxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1854
Patents: 260.12598 Da
Monoisotopic Mass: 2.3
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]+	261.133256	159.7
[M+Na]+	283.115198	163.8
[M-H]-	259.118704	157.9
[M+NH4]+	278.159803	175.4
[M+K]+	299.089138	164.8
[M+H-H2O]+	243.123240	154.2
[M+HCOO]-	305.124181	177.2
[M+CH3COO]-	319.139831	195.1
[M+Na-2H]-	281.100646	157.3
[M]+	260.12543142	164.7
[M]-	260.12652858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe