CID 534587

Methyl octadec-9-ynoate

Structural Information

Molecular Formula

C₁₉H₃₄O₂

SMILES

CCCCCCCCC#CCCCCCCCC(=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/h3-9,12-18H2,1-2H3

InChIKey

VGXHOYHYUMFLPG-UHFFFAOYSA-N

Compound name

methyl octadec-9-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 294.2559 Da
Monoisotopic Mass: 7.3
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]+	295.263176	171.8
[M+Na]+	317.245118	177.0
[M-H]-	293.248624	169.8
[M+NH4]+	312.289723	186.0
[M+K]+	333.219058	173.1
[M+H-H2O]+	277.253160	159.5
[M+HCOO]-	339.254101	186.2
[M+CH3COO]-	353.269751	211.9
[M+Na-2H]-	315.230566	171.2
[M]+	294.25535142	173.0
[M]-	294.25644858	173.0

Literature stripe

literature stripe

Patent stripe

patents stripe