CID 8868

Ethyl acetoacetate

Structural Information

Molecular Formula
C6H10O3
SMILES
CCOC(=O)CC(=O)C
InChI
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey
XYIBRDXRRQCHLP-UHFFFAOYSA-N
Compound name
ethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

264
References

132912
Patents

130.06299 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.07027 125.0
[M+Na]+ 153.05221 132.5
[M-H]- 129.05571 125.6
[M+NH4]+ 148.09681 147.1
[M+K]+ 169.02615 133.4
[M+H-H2O]+ 113.06025 120.6
[M+HCOO]- 175.06119 148.0
[M+CH3COO]- 189.07684 172.3
[M+Na-2H]- 151.03766 129.7
[M]+ 130.06244 127.9
[M]- 130.06354 127.9
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