CID 61408

Allyl 2-ethylbutyrate

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCC(CC)C(=O)OCC=C

InChI

InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3

InChIKey

NBKXNUWCFMZFMM-UHFFFAOYSA-N

Compound name

prop-2-enyl 2-ethylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 113
Patents: 156.11504 Da
Monoisotopic Mass: 2.5
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]+	157.12232	136.2
[M+Na]+	179.10426	142.5
[M-H]-	155.10776	136.3
[M+NH4]+	174.14886	157.4
[M+K]+	195.07820	142.2
[M+H-H2O]+	139.11230	131.5
[M+HCOO]-	201.11324	158.0
[M+CH3COO]-	215.12889	179.4
[M+Na-2H]-	177.08971	139.3
[M]+	156.11449	138.8
[M]-	156.11559	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe