CID 57939

100532-46-5

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CCCC(=O)OC(C#C)C1CCCCC1

InChI

InChI=1S/C13H20O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h2,11-12H,3,5-10H2,1H3

InChIKey

GOBXATJYRZJYRP-UHFFFAOYSA-N

Compound name

1-cyclohexylprop-2-ynyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.14633 Da
Monoisotopic Mass: 3.5
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]+	209.153606	149.0
[M+Na]+	231.135548	155.0
[M-H]-	207.139054	150.1
[M+NH4]+	226.180153	165.5
[M+K]+	247.109488	151.5
[M+H-H2O]+	191.143590	137.3
[M+HCOO]-	253.144531	161.7
[M+CH3COO]-	267.160181	194.6
[M+Na-2H]-	229.120996	149.5
[M]+	208.14578142	141.4
[M]-	208.14687858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe