CID 176473

Einecs 285-090-1

Structural Information

Molecular Formula

C₁₉H₃₄O₂

SMILES

CCCCCCCCCCCCCC=CC=CC(=O)OC

InChI

InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h15-18H,3-14H2,1-2H3

InChIKey

NYSGGOVWVWBZAA-UHFFFAOYSA-N

Compound name

methyl octadeca-2,4-dienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 113
Patents: 294.2559 Da
Monoisotopic Mass: 8.0
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]+	295.263176	180.6
[M+Na]+	317.245118	183.3
[M-H]-	293.248624	178.7
[M+NH4]+	312.289723	196.3
[M+K]+	333.219058	179.3
[M+H-H2O]+	277.253160	173.9
[M+HCOO]-	339.254101	200.3
[M+CH3COO]-	353.269751	206.5
[M+Na-2H]-	315.230566	179.6
[M]+	294.25535142	186.8
[M]-	294.25644858	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe