CID 228769

Octyl isovalerate

Structural Information

Molecular Formula

C₁₃H₂₆O₂

SMILES

CCCCCCCCOC(=O)CC(C)C

InChI

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

InChIKey

FUBGRVHGQADOJI-UHFFFAOYSA-N

Compound name

octyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 321
Patents: 214.19328 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]+	215.200556	156.8
[M+Na]+	237.182498	161.1
[M-H]-	213.186004	156.0
[M+NH4]+	232.227103	175.7
[M+K]+	253.156438	160.3
[M+H-H2O]+	197.190540	151.1
[M+HCOO]-	259.191481	177.0
[M+CH3COO]-	273.207131	192.4
[M+Na-2H]-	235.167946	157.6
[M]+	214.19273142	161.6
[M]-	214.19382858	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe