CID 107073

2-butenoic acid, 1-cyclohexylethyl ester

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC=CC(=O)OC(C)C1CCCCC1

InChI

InChI=1S/C12H20O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3

InChIKey

ZNPGEERBEOWCEF-UHFFFAOYSA-N

Compound name

1-cyclohexylethyl but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 700
Patents: 196.14633 Da
Monoisotopic Mass: 3.7
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]+	197.153606	147.9
[M+Na]+	219.135548	151.1
[M-H]-	195.139054	150.1
[M+NH4]+	214.180153	166.9
[M+K]+	235.109488	150.0
[M+H-H2O]+	179.143590	142.0
[M+HCOO]-	241.144531	166.0
[M+CH3COO]-	255.160181	184.1
[M+Na-2H]-	217.120996	149.0
[M]+	196.14578142	144.7
[M]-	196.14687858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe