CID 165746

Isooctyl acrylate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CC(C)CCCCCOC(=O)C=C

InChI

InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3

InChIKey

DXPPIEDUBFUSEZ-UHFFFAOYSA-N

Compound name

6-methylheptyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 55931
Patents: 184.14633 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]+	185.15361	145.4
[M+Na]+	207.13555	154.5
[M+NH4]+	202.18015	152.1
[M+K]+	223.10949	148.8
[M-H]-	183.13905	143.9
[M+Na-2H]-	205.12100	147.4
[M]+	184.14578	146.0
[M]-	184.14688	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe