CID 12246593

Ethyl 4-(2,5-dimethylphenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C14H16O4
SMILES
CCOC(=O)C(=O)CC(=O)C1=C(C=CC(=C1)C)C
InChI
InChI=1S/C14H16O4/c1-4-18-14(17)13(16)8-12(15)11-7-9(2)5-6-10(11)3/h5-7H,4,8H2,1-3H3
InChIKey
FRMKYUXSGRBHMC-UHFFFAOYSA-N
Compound name
ethyl 4-(2,5-dimethylphenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 153.7
[M+Na]+ 271.09408 160.9
[M-H]- 247.09758 157.5
[M+NH4]+ 266.13868 171.1
[M+K]+ 287.06802 159.7
[M+H-H2O]+ 231.10212 147.6
[M+HCOO]- 293.10306 175.2
[M+CH3COO]- 307.11871 196.2
[M+Na-2H]- 269.07953 154.5
[M]+ 248.10431 158.0
[M]- 248.10541 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.