CID 43186901

Ethyl 4-(4-tert-butylphenyl)-2,4-dioxobutanoate

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]+ 277.143446 162.9
[M+Na]+ 299.125388 168.8
[M-H]- 275.128894 166.3
[M+NH4]+ 294.169993 179.1
[M+K]+ 315.099328 167.6
[M+H-H2O]+ 259.133430 156.9
[M+HCOO]- 321.134371 182.2
[M+CH3COO]- 335.150021 200.6
[M+Na-2H]- 297.110836 164.2
[M]+ 276.13562142 167.0
[M]- 276.13671858 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