CID 111988

68969-35-7

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: 4
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]+	213.112136	148.2
[M+Na]+	235.094078	154.3
[M-H]-	211.097584	147.9
[M+NH4]+	230.138683	166.9
[M+K]+	251.068018	153.2
[M+H-H2O]+	195.102120	142.8
[M+HCOO]-	257.103061	170.2
[M+CH3COO]-	271.118711	186.2
[M+Na-2H]-	233.079526	150.4
[M]+	212.10431142	152.9
[M]-	212.10540858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe