CID 6420725

Oxalic acid, 2-ethylhexyl hexyl ester

Structural Information

Molecular Formula

C₁₆H₃₀O₄

SMILES

CCCCCCOC(=O)C(=O)OCC(CC)CCCC

InChI

InChI=1S/C16H30O4/c1-4-7-9-10-12-19-15(17)16(18)20-13-14(6-3)11-8-5-2/h14H,4-13H2,1-3H3

InChIKey

FWDWHMLXCGLZII-UHFFFAOYSA-N

Compound name

2-O-(2-ethylhexyl) 1-O-hexyl oxalate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 286.21442 Da
Monoisotopic Mass: 5.9
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]+	287.221696	175.2
[M+Na]+	309.203638	178.4
[M-H]-	285.207144	174.0
[M+NH4]+	304.248243	191.0
[M+K]+	325.177578	177.7
[M+H-H2O]+	269.211680	168.8
[M+HCOO]-	331.212621	194.2
[M+CH3COO]-	345.228271	203.8
[M+Na-2H]-	307.189086	173.3
[M]+	286.21387142	182.6
[M]-	286.21496858	182.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe