CID 10538314

Ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C13H11NO4
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C13H11NO4/c1-2-18-13(17)12(16)7-11(15)10-5-3-9(8-14)4-6-10/h3-6H,2,7H2,1H3
InChIKey
NAFLGJUISVNDKT-UHFFFAOYSA-N
Compound name
ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

245.0688 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07608 155.5
[M+Na]+ 268.05802 164.1
[M-H]- 244.06152 158.5
[M+NH4]+ 263.10262 170.7
[M+K]+ 284.03196 161.9
[M+H-H2O]+ 228.06606 142.5
[M+HCOO]- 290.06700 173.7
[M+CH3COO]- 304.08265 204.2
[M+Na-2H]- 266.04347 156.9
[M]+ 245.06825 153.3
[M]- 245.06935 153.3
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