CID 90848

2-butenoic acid, octyl ester

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCCCOC(=O)C=CC

InChI

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,10H,3,5-9,11H2,1-2H3

InChIKey

HULBECQFWZPEBI-UHFFFAOYSA-N

Compound name

octyl but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 223
Patents: 198.16199 Da
Monoisotopic Mass: 4.2
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]+	199.169266	150.2
[M+Na]+	221.151208	155.5
[M-H]-	197.154714	149.6
[M+NH4]+	216.195813	169.8
[M+K]+	237.125148	153.9
[M+H-H2O]+	181.159250	144.8
[M+HCOO]-	243.160191	172.0
[M+CH3COO]-	257.175841	187.0
[M+Na-2H]-	219.136656	152.9
[M]+	198.16144142	154.5
[M]-	198.16253858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe