CID 79578

Isopropyl undecylenate

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CC(C)OC(=O)CCCCCCCCC=C

InChI

InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h4,13H,1,5-12H2,2-3H3

InChIKey

SJMKHCGKNIXLKH-UHFFFAOYSA-N

Compound name

propan-2-yl undec-10-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 119
Patents: 226.19328 Da
Monoisotopic Mass: 5.0
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	159.6
[M+Na]+	249.18250	163.8
[M-H]-	225.18600	158.7
[M+NH4]+	244.22710	177.9
[M+K]+	265.15644	162.1
[M+H-H2O]+	209.19054	153.9
[M+HCOO]-	271.19148	179.7
[M+CH3COO]-	285.20713	194.5
[M+Na-2H]-	247.16795	160.0
[M]+	226.19273	164.1
[M]-	226.19383	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe