CID 81413

2-ethoxyethyl acetoacetate

Structural Information

Molecular Formula
C8H14O4
SMILES
CCOCCOC(=O)CC(=O)C
InChI
InChI=1S/C8H14O4/c1-3-11-4-5-12-8(10)6-7(2)9/h3-6H2,1-2H3
InChIKey
JKUOURUUCRHADD-UHFFFAOYSA-N
Compound name
2-ethoxyethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

174.0892 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.096476 137.2
[M+Na]+ 197.078418 143.8
[M-H]- 173.081924 137.3
[M+NH4]+ 192.123023 157.5
[M+K]+ 213.052358 144.7
[M+H-H2O]+ 157.086460 132.2
[M+HCOO]- 219.087401 159.8
[M+CH3COO]- 233.103051 180.4
[M+Na-2H]- 195.063866 140.9
[M]+ 174.08865142 142.4
[M]- 174.08974858 142.4
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