CID 26404

Dipentyl adipate

Structural Information

Molecular Formula

C₁₆H₃₀O₄

SMILES

CCCCCOC(=O)CCCCC(=O)OCCCCC

InChI

InChI=1S/C16H30O4/c1-3-5-9-13-19-15(17)11-7-8-12-16(18)20-14-10-6-4-2/h3-14H2,1-2H3

InChIKey

UPPJFVSCGFPFHM-UHFFFAOYSA-N

Compound name

dipentyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 505
Patents: 286.21442 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]+	287.221696	174.7
[M+Na]+	309.203638	177.9
[M-H]-	285.207144	173.3
[M+NH4]+	304.248243	190.5
[M+K]+	325.177578	176.8
[M+H-H2O]+	269.211680	168.1
[M+HCOO]-	331.212621	194.6
[M+CH3COO]-	345.228271	203.6
[M+Na-2H]-	307.189086	174.0
[M]+	286.21387142	182.8
[M]-	286.21496858	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe