CID 111777

2-nonenyl butyrate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCC=CCOC(=O)CCC

InChI

InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-12-15-13(14)11-4-2/h9-10H,3-8,11-12H2,1-2H3

InChIKey

JTZDGEKMDBKLAI-UHFFFAOYSA-N

Compound name

non-2-enyl butanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 212.17763 Da
Monoisotopic Mass: 4.4
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]+	213.18491	154.2
[M+Na]+	235.16685	163.2
[M+NH4]+	230.21145	160.7
[M+K]+	251.14079	156.2
[M-H]-	211.17035	152.8
[M+Na-2H]-	233.15230	156.0
[M]+	212.17708	154.8
[M]-	212.17818	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe