CID 493421

Ethyl 4-(5-chloro-1h-indol-3-yl)-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C14H12ClNO4
SMILES
CCOC(=O)C(=O)CC(=O)C1=CNC2=C1C=C(C=C2)Cl
InChI
InChI=1S/C14H12ClNO4/c1-2-20-14(19)13(18)6-12(17)10-7-16-11-4-3-8(15)5-9(10)11/h3-5,7,16H,2,6H2,1H3
InChIKey
ICGYVAPMMWDZQS-UHFFFAOYSA-N
Compound name
ethyl 4-(5-chloro-1H-indol-3-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

293.04547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05275 162.1
[M+Na]+ 316.03469 171.6
[M-H]- 292.03819 164.6
[M+NH4]+ 311.07929 179.3
[M+K]+ 332.00863 166.9
[M+H-H2O]+ 276.04273 156.5
[M+HCOO]- 338.04367 178.2
[M+CH3COO]- 352.05932 197.2
[M+Na-2H]- 314.02014 163.7
[M]+ 293.04492 168.0
[M]- 293.04602 168.0
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