CID 110542

Isoamyl 2-octynoate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCCCCC#CC(=O)OCCC(C)C

InChI

InChI=1S/C13H22O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-7,10-11H2,1-3H3

InChIKey

OTJSOSMJTUKXJR-UHFFFAOYSA-N

Compound name

3-methylbutyl oct-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 22
Patents: 210.16199 Da
Monoisotopic Mass: 4.9
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]+	211.16927	149.5
[M+Na]+	233.15121	156.7
[M-H]-	209.15471	148.6
[M+NH4]+	228.19581	166.7
[M+K]+	249.12515	154.7
[M+H-H2O]+	193.15925	138.3
[M+HCOO]-	255.16019	164.8
[M+CH3COO]-	269.17584	196.6
[M+Na-2H]-	231.13666	150.5
[M]+	210.16144	148.0
[M]-	210.16254	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe