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

190
Patents

156.07864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 129.9
[M+Na]+ 179.067858 137.2
[M-H]- 155.071364 134.1
[M+NH4]+ 174.112463 149.9
[M+K]+ 195.041798 137.5
[M+H-H2O]+ 139.075900 124.9
[M+HCOO]- 201.076841 150.7
[M+CH3COO]- 215.092491 176.0
[M+Na-2H]- 177.053306 135.6
[M]+ 156.07809142 129.6
[M]- 156.07918858 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