CID 61524

Methyl 2-undecynoate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCCCCCCCC#CC(=O)OC

InChI

InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-9H2,1-2H3

InChIKey

YPUZOJRRZPRXNV-UHFFFAOYSA-N

Compound name

methyl undec-2-ynoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 73
Patents: 196.14633 Da
Monoisotopic Mass: 4.8
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	144.3
[M+Na]+	219.13555	152.1
[M-H]-	195.13905	143.5
[M+NH4]+	214.18015	162.1
[M+K]+	235.10949	150.0
[M+H-H2O]+	179.14359	133.2
[M+HCOO]-	241.14453	160.8
[M+CH3COO]-	255.16018	193.2
[M+Na-2H]-	217.12100	147.0
[M]+	196.14578	143.1
[M]-	196.14688	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe