CID 3012087

Chembl364097

Structural Information

Molecular Formula
C15H15NO4
SMILES
CCN1C=C(C2=CC=CC=C21)C(=O)CC(=O)C(=O)OC
InChI
InChI=1S/C15H15NO4/c1-3-16-9-11(10-6-4-5-7-12(10)16)13(17)8-14(18)15(19)20-2/h4-7,9H,3,8H2,1-2H3
InChIKey
CLULSGGUQBPYDX-UHFFFAOYSA-N
Compound name
methyl 4-(1-ethylindol-3-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.1001 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10738 160.6
[M+Na]+ 296.08932 169.3
[M-H]- 272.09282 164.3
[M+NH4]+ 291.13392 178.3
[M+K]+ 312.06326 167.0
[M+H-H2O]+ 256.09736 153.8
[M+HCOO]- 318.09830 182.3
[M+CH3COO]- 332.11395 199.0
[M+Na-2H]- 294.07477 162.4
[M]+ 273.09955 166.6
[M]- 273.10065 166.6
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

No patent data available for this compound.