CID 554128

Methyl 10-undecynoate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

COC(=O)CCCCCCCCC#C

InChI

InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1H,4-11H2,2H3

InChIKey

TXFNJLOAXFOJGK-UHFFFAOYSA-N

Compound name

methyl undec-10-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 196.14633 Da
Monoisotopic Mass: 3.7
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]+	197.15361	144.9
[M+Na]+	219.13555	154.3
[M+NH4]+	214.18015	148.3
[M+K]+	235.10949	145.2
[M-H]-	195.13905	136.2
[M+Na-2H]-	217.12100	144.9
[M]+	196.14578	142.8
[M]-	196.14688	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe