CID 43186901

Schembl1686313

Structural Information

Molecular Formula
C16H20O4
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C16H20O4/c1-5-20-15(19)14(18)10-13(17)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10H2,1-4H3
InChIKey
BCBDJSLJPSSUKT-UHFFFAOYSA-N
Compound name
ethyl 4-(4-tert-butylphenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

276.13617 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14345 162.9
[M+Na]+ 299.12539 168.8
[M-H]- 275.12889 166.3
[M+NH4]+ 294.16999 179.1
[M+K]+ 315.09933 167.6
[M+H-H2O]+ 259.13343 156.9
[M+HCOO]- 321.13437 182.2
[M+CH3COO]- 335.15002 200.6
[M+Na-2H]- 297.11084 164.2
[M]+ 276.13562 167.0
[M]- 276.13672 167.0
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

patents stripe