CID 240418

3-(ethoxymethylene)pentane-2,4-dione

Structural Information

Molecular Formula
C8H12O3
SMILES
CCOC=C(C(=O)C)C(=O)C
InChI
InChI=1S/C8H12O3/c1-4-11-5-8(6(2)9)7(3)10/h5H,4H2,1-3H3
InChIKey
ITTXGKOHFZJUEX-UHFFFAOYSA-N
Compound name
3-(ethoxymethylidene)pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

156.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.6
[M+Na]+ 179.06786 139.3
[M-H]- 155.07136 132.9
[M+NH4]+ 174.11246 153.5
[M+K]+ 195.04180 139.6
[M+H-H2O]+ 139.07590 128.0
[M+HCOO]- 201.07684 154.2
[M+CH3COO]- 215.09249 178.3
[M+Na-2H]- 177.05331 135.1
[M]+ 156.07809 134.9
[M]- 156.07919 135.0
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