CID 16074350

Schembl5762833

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

C#CCCC1(CC(=O)CC(=O)O1)C2CCCC2

InChI

InChI=1S/C14H18O3/c1-2-3-8-14(11-6-4-5-7-11)10-12(15)9-13(16)17-14/h1,11H,3-10H2

InChIKey

HIZPRDMZZFWCAD-UHFFFAOYSA-N

Compound name

6-but-3-ynyl-6-cyclopentyloxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 234.1256 Da
Monoisotopic Mass: 2.4
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]+	235.13288	151.1
[M+Na]+	257.11482	160.0
[M-H]-	233.11832	155.7
[M+NH4]+	252.15942	169.0
[M+K]+	273.08876	154.6
[M+H-H2O]+	217.12286	139.8
[M+HCOO]-	279.12380	164.3
[M+CH3COO]-	293.13945	195.8
[M+Na-2H]-	255.10027	152.5
[M]+	234.12505	143.0
[M]-	234.12615	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe