CID 23284

6846-50-0

Structural Information

Molecular Formula

C₁₆H₃₀O₄

SMILES

CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C

InChI

InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

InChIKey

OMVSWZDEEGIJJI-UHFFFAOYSA-N

Compound name

[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 16
References: 5198
Patents: 286.21442 Da
Monoisotopic Mass: 4.7
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]+	287.22170	170.2
[M+Na]+	309.20364	173.3
[M-H]-	285.20714	169.7
[M+NH4]+	304.24824	186.1
[M+K]+	325.17758	174.8
[M+H-H2O]+	269.21168	165.4
[M+HCOO]-	331.21262	184.9
[M+CH3COO]-	345.22827	207.5
[M+Na-2H]-	307.18909	166.2
[M]+	286.21387	175.5
[M]-	286.21497	175.5

Literature stripe

literature stripe

Patent stripe

patents stripe