CID 23105

Diisoamyl adipate

Structural Information

Molecular Formula

C₁₆H₃₀O₄

SMILES

CC(C)CCOC(=O)CCCCC(=O)OCCC(C)C

InChI

InChI=1S/C16H30O4/c1-13(2)9-11-19-15(17)7-5-6-8-16(18)20-12-10-14(3)4/h13-14H,5-12H2,1-4H3

InChIKey

HIEOGLNFUKBFCF-UHFFFAOYSA-N

Compound name

bis(3-methylbutyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 442
Patents: 286.21442 Da
Monoisotopic Mass: 4.0
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	175.0
[M+Na]+	309.203638	177.9
[M-H]-	285.207144	173.8
[M+NH4]+	304.248243	190.7
[M+K]+	325.177578	177.7
[M+H-H2O]+	269.211680	168.7
[M+HCOO]-	331.212621	192.9
[M+CH3COO]-	345.228271	205.3
[M+Na-2H]-	307.189086	171.9
[M]+	286.21387142	181.8
[M]-	286.21496858	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe