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

113
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 131.5
[M+Na]+ 179.06786 142.8
[M+NH4]+ 174.11246 139.4
[M+K]+ 195.04180 137.6
[M-H]- 155.07136 133.9
[M+Na-2H]- 177.05331 135.4
[M]+ 156.07809 133.6
[M]- 156.07919 133.6
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