CID 105518

2-nonenoic acid, pentyl ester

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCCC=CC(=O)OCCCCC

InChI

InChI=1S/C14H26O2/c1-3-5-7-8-9-10-12-14(15)16-13-11-6-4-2/h10,12H,3-9,11,13H2,1-2H3

InChIKey

NVQPESODGNGEPC-UHFFFAOYSA-N

Compound name

pentyl non-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.19328 Da
Monoisotopic Mass: 5.3
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]+	227.20056	158.6
[M+Na]+	249.18250	167.4
[M+NH4]+	244.22710	164.9
[M+K]+	265.15644	160.2
[M-H]-	225.18600	157.2
[M+Na-2H]-	247.16795	160.1
[M]+	226.19273	159.1
[M]-	226.19383	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe