CID 12456220

1,1-diethoxypentane-2,4-dione

Structural Information

Molecular Formula
C9H16O4
SMILES
CCOC(C(=O)CC(=O)C)OCC
InChI
InChI=1S/C9H16O4/c1-4-12-9(13-5-2)8(11)6-7(3)10/h9H,4-6H2,1-3H3
InChIKey
QITFDNSIJJTVIZ-UHFFFAOYSA-N
Compound name
1,1-diethoxypentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

188.10486 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 141.7
[M+Na]+ 211.094078 147.6
[M-H]- 187.097584 141.7
[M+NH4]+ 206.138683 161.3
[M+K]+ 227.068018 148.7
[M+H-H2O]+ 171.102120 136.6
[M+HCOO]- 233.103061 163.0
[M+CH3COO]- 247.118711 184.9
[M+Na-2H]- 209.079526 143.6
[M]+ 188.10431142 146.7
[M]- 188.10540858 146.7
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