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

6
Annotation Hits: 3
References: 815
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	156.8
[M+Na]+	237.18250	161.1
[M-H]-	213.18600	156.0
[M+NH4]+	232.22710	175.7
[M+K]+	253.15644	160.3
[M+H-H2O]+	197.19054	151.1
[M+HCOO]-	259.19148	177.0
[M+CH3COO]-	273.20713	192.4
[M+Na-2H]-	235.16795	157.6
[M]+	214.19273	161.6
[M]-	214.19383	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe