CID 66730005

3,3-diethyloxan-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CCC1(CCCOC1=O)CC
InChI
InChI=1S/C9H16O2/c1-3-9(4-2)6-5-7-11-8(9)10/h3-7H2,1-2H3
InChIKey
MIZXKJUFFNDUJE-UHFFFAOYSA-N
Compound name
3,3-diethyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

156.11504 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 132.6
[M+Na]+ 179.10426 139.1
[M-H]- 155.10776 136.6
[M+NH4]+ 174.14886 154.4
[M+K]+ 195.07820 139.6
[M+H-H2O]+ 139.11230 128.1
[M+HCOO]- 201.11324 152.6
[M+CH3COO]- 215.12889 176.2
[M+Na-2H]- 177.08971 139.5
[M]+ 156.11449 131.8
[M]- 156.11559 131.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe