CID 101242

51079-10-8

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CCOC(=O)C(=O)C1=CNC2=CC=CC=C21

InChI

InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,2H2,1H3

InChIKey

WTPMFFQBDYIARF-UHFFFAOYSA-N

Compound name

ethyl 2-(1H-indol-3-yl)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 151
Patents: 217.0739 Da
Monoisotopic Mass: 2.9
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]+	218.08118	146.2
[M+Na]+	240.06312	158.0
[M+NH4]+	235.10772	153.3
[M+K]+	256.03706	154.5
[M-H]-	216.06662	146.2
[M+Na-2H]-	238.04857	151.1
[M]+	217.07335	147.6
[M]-	217.07445	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe