CID 12199115

1-ethoxy-2,4-pentanedione

Structural Information

Molecular Formula
C7H12O3
SMILES
CCOCC(=O)CC(=O)C
InChI
InChI=1S/C7H12O3/c1-3-10-5-7(9)4-6(2)8/h3-5H2,1-2H3
InChIKey
SSVCOUCWPBSLAE-UHFFFAOYSA-N
Compound name
1-ethoxypentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

144.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 129.5
[M+Na]+ 167.06786 136.5
[M-H]- 143.07136 129.9
[M+NH4]+ 162.11246 151.0
[M+K]+ 183.04180 137.2
[M+H-H2O]+ 127.07590 124.9
[M+HCOO]- 189.07684 152.2
[M+CH3COO]- 203.09249 176.0
[M+Na-2H]- 165.05331 133.7
[M]+ 144.07809 132.9
[M]- 144.07919 132.9
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