CID 5354806

28928-97-4

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCCCC/C=C/C1CC(=O)OC1=O

InChI

InChI=1S/C13H20O3/c1-2-3-4-5-6-7-8-9-11-10-12(14)16-13(11)15/h8-9,11H,2-7,10H2,1H3/b9-8+

InChIKey

FGQUIQAGZLBOGL-CMDGGOBGSA-N

Compound name

3-[(E)-non-1-enyl]oxolane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 1406
Patents: 224.14125 Da
Monoisotopic Mass: 3.8
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]+	225.14853	152.9
[M+Na]+	247.13047	159.2
[M-H]-	223.13397	156.3
[M+NH4]+	242.17507	171.9
[M+K]+	263.10441	157.4
[M+H-H2O]+	207.13851	147.5
[M+HCOO]-	269.13945	174.2
[M+CH3COO]-	283.15510	189.3
[M+Na-2H]-	245.11592	154.5
[M]+	224.14070	155.6
[M]-	224.14180	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe