CID 14294878

57280-77-0

Structural Information

Molecular Formula
C8H12O3
SMILES
CC(C)C1CCC(=O)OC1=O
InChI
InChI=1S/C8H12O3/c1-5(2)6-3-4-7(9)11-8(6)10/h5-6H,3-4H2,1-2H3
InChIKey
ZEBMHOIUMZCESX-UHFFFAOYSA-N
Compound name
3-propan-2-yloxane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

156.07864 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 130.0
[M+Na]+ 179.067858 137.0
[M-H]- 155.071364 134.2
[M+NH4]+ 174.112463 149.9
[M+K]+ 195.041798 137.8
[M+H-H2O]+ 139.075900 125.1
[M+HCOO]- 201.076841 149.7
[M+CH3COO]- 215.092491 176.9
[M+Na-2H]- 177.053306 134.4
[M]+ 156.07809142 129.0
[M]- 156.07918858 129.0
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