CID 111988

2-butenedioic acid (2z)-, butyl 2-propenyl ester

Structural Information

Molecular Formula

C₁₁H₁₆O₄

SMILES

CCCCOC(=O)C=CC(=O)OCC=C

InChI

InChI=1S/C11H16O4/c1-3-5-9-15-11(13)7-6-10(12)14-8-4-2/h4,6-7H,2-3,5,8-9H2,1H3

InChIKey

DIGXOCVEAAIPAN-UHFFFAOYSA-N

Compound name

1-O-butyl 4-O-prop-2-enyl but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 212.10486 Da
Monoisotopic Mass: 2.1
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]+	213.11214	149.8
[M+Na]+	235.09408	158.0
[M+NH4]+	230.13868	154.7
[M+K]+	251.06802	153.2
[M-H]-	211.09758	146.7
[M+Na-2H]-	233.07953	150.6
[M]+	212.10431	149.5
[M]-	212.10541	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe