CID 458098

2-allylundecanoic acid

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCCCCCC(CC=C)C(=O)O

InChI

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

InChIKey

SEWVMJDLGGYGEC-UHFFFAOYSA-N

Compound name

2-prop-2-enylundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 226.19328 Da
Monoisotopic Mass: 5.5
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	160.1
[M+Na]+	249.18250	163.8
[M-H]-	225.18600	157.7
[M+NH4]+	244.22710	177.6
[M+K]+	265.15644	161.2
[M+H-H2O]+	209.19054	154.6
[M+HCOO]-	271.19148	178.7
[M+CH3COO]-	285.20713	192.5
[M+Na-2H]-	247.16795	159.9
[M]+	226.19273	162.7
[M]-	226.19383	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe