CID 13462806

3-propyloxane-2,6-dione

Structural Information

Molecular Formula
C8H12O3
SMILES
CCCC1CCC(=O)OC1=O
InChI
InChI=1S/C8H12O3/c1-2-3-6-4-5-7(9)11-8(6)10/h6H,2-5H2,1H3
InChIKey
XHYLXWCMXNGLKB-UHFFFAOYSA-N
Compound name
3-propyloxane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

156.07864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 129.9
[M+Na]+ 179.06786 137.2
[M-H]- 155.07136 134.1
[M+NH4]+ 174.11246 149.9
[M+K]+ 195.04180 137.5
[M+H-H2O]+ 139.07590 124.9
[M+HCOO]- 201.07684 150.7
[M+CH3COO]- 215.09249 176.0
[M+Na-2H]- 177.05331 135.6
[M]+ 156.07809 129.6
[M]- 156.07919 129.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe