CID 57482

99180-92-4

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCC(=O)OC(C)(CC)C#C

InChI

InChI=1S/C10H16O2/c1-5-8-9(11)12-10(4,6-2)7-3/h2H,5,7-8H2,1,3-4H3

InChIKey

WCGNDYQBXOEEBW-UHFFFAOYSA-N

Compound name

3-methylpent-1-yn-3-yl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 168.11504 Da
Monoisotopic Mass: 2.2
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]+	169.12232	138.6
[M+Na]+	191.10426	147.3
[M-H]-	167.10776	138.4
[M+NH4]+	186.14886	157.2
[M+K]+	207.07820	146.1
[M+H-H2O]+	151.11230	128.4
[M+HCOO]-	213.11324	154.2
[M+CH3COO]-	227.12889	189.3
[M+Na-2H]-	189.08971	142.6
[M]+	168.11449	136.3
[M]-	168.11559	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.