CID 557730

85567-31-3

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCC(CC)COC(=O)C=C(C)C

InChI

InChI=1S/C13H24O2/c1-5-7-8-12(6-2)10-15-13(14)9-11(3)4/h9,12H,5-8,10H2,1-4H3

InChIKey

NSVANSSPRLTRGK-UHFFFAOYSA-N

Compound name

2-ethylhexyl 3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.17763 Da
Monoisotopic Mass: 4.7
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]+	213.184906	155.2
[M+Na]+	235.166848	159.7
[M-H]-	211.170354	154.7
[M+NH4]+	230.211453	174.2
[M+K]+	251.140788	158.8
[M+H-H2O]+	195.174890	149.9
[M+HCOO]-	257.175831	174.7
[M+CH3COO]-	271.191481	191.6
[M+Na-2H]-	233.152296	154.9
[M]+	212.17708142	158.6
[M]-	212.17817858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe