CID 16255

Isopentyl octanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCCCCCC(=O)OCCC(C)C

InChI

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

InChIKey

XKWSWANXMRXDES-UHFFFAOYSA-N

Compound name

3-methylbutyl octanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 787
Patents: 214.19328 Da
Monoisotopic Mass: 4.8
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]+	215.20056	154.9
[M+Na]+	237.18250	163.6
[M+NH4]+	232.22710	161.6
[M+K]+	253.15644	157.5
[M-H]-	213.18600	153.6
[M+Na-2H]-	235.16795	156.5
[M]+	214.19273	155.5
[M]-	214.19383	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe