CID 5369196

Hexanoic acid, 2-butenyl ester

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCC(=O)OC/C=C/C

InChI

InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h4,6H,3,5,7-9H2,1-2H3/b6-4+

InChIKey

GVNVILDVKWMWLW-GQCTYLIASA-N

Compound name

[(E)-but-2-enyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.13068 Da
Monoisotopic Mass: 2.9
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]+	171.137956	140.9
[M+Na]+	193.119898	147.0
[M-H]-	169.123404	140.7
[M+NH4]+	188.164503	161.6
[M+K]+	209.093838	146.0
[M+H-H2O]+	153.127940	135.9
[M+HCOO]-	215.128881	163.4
[M+CH3COO]-	229.144531	180.9
[M+Na-2H]-	191.105346	144.7
[M]+	170.13013142	144.5
[M]-	170.13122858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.