CID 13462805

31468-34-5

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CCC1CCC(=O)OC1=O

InChI

InChI=1S/C7H10O3/c1-2-5-3-4-6(8)10-7(5)9/h5H,2-4H2,1H3

InChIKey

ZSLXTBQTKFEGKO-UHFFFAOYSA-N

Compound name

3-ethyloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 142.06299 Da
Monoisotopic Mass: 0.8
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]+	143.07027	127.1
[M+Na]+	165.05221	138.5
[M+NH4]+	160.09681	135.1
[M+K]+	181.02615	133.6
[M-H]-	141.05571	129.4
[M+Na-2H]-	163.03766	131.2
[M]+	142.06244	129.2
[M]-	142.06354	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe