CID 14239884

4-octyl itaconate

Structural Information

Molecular Formula

C₁₃H₂₂O₄

SMILES

CCCCCCCCOC(=O)CC(=C)C(=O)O

InChI

InChI=1S/C13H22O4/c1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16/h2-10H2,1H3,(H,15,16)

InChIKey

KBASUIDPDITQHT-UHFFFAOYSA-N

Compound name

2-methylidene-4-octoxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 66
References: 352
Patents: 242.15181 Da
Monoisotopic Mass: 3.6
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]+	243.15909	159.8
[M+Na]+	265.14103	163.9
[M-H]-	241.14453	157.6
[M+NH4]+	260.18563	176.4
[M+K]+	281.11497	162.4
[M+H-H2O]+	225.14907	154.2
[M+HCOO]-	287.15001	178.4
[M+CH3COO]-	301.16566	192.7
[M+Na-2H]-	263.12648	159.0
[M]+	242.15126	163.5
[M]-	242.15236	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe