CID 3012083

Chembl187970

Structural Information

Molecular Formula

C₁₅H₁₅NO₄

SMILES

CCN1C2=CC=CC=C2C=C1C(=O)CC(=O)C(=O)OC

InChI

InChI=1S/C15H15NO4/c1-3-16-11-7-5-4-6-10(11)8-12(16)13(17)9-14(18)15(19)20-2/h4-8H,3,9H2,1-2H3

InChIKey

SBRYTWWBGBPQCQ-UHFFFAOYSA-N

Compound name

methyl 4-(1-ethylindol-2-yl)-2,4-dioxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 273.1001 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.