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]+ 249.112136 153.7
[M+Na]+ 271.094078 160.9
[M-H]- 247.097584 157.5
[M+NH4]+ 266.138683 171.1
[M+K]+ 287.068018 159.7
[M+H-H2O]+ 231.102120 147.6
[M+HCOO]- 293.103061 175.2
[M+CH3COO]- 307.118711 196.2
[M+Na-2H]- 269.079526 154.5
[M]+ 248.10431142 158.0
[M]- 248.10540858 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.