CID 226503

Ethyl 2,4-dioxo-4-phenylbutanoate

Structural Information

Molecular Formula
C12H12O4
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
UVJQQYMWMAISMQ-UHFFFAOYSA-N
Compound name
ethyl 2,4-dioxo-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

308
Patents

220.07356 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 147.7
[M+Na]+ 243.06278 158.3
[M+NH4]+ 238.10738 153.9
[M+K]+ 259.03672 153.8
[M-H]- 219.06628 147.6
[M+Na-2H]- 241.04823 152.5
[M]+ 220.07301 148.8
[M]- 220.07411 148.8
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